National Seminar On Functional Materials For Present World (NSFMPW - 2016)

NATIONAL SEMINAR ON
FUNCTIONAL MATERIALS FOR PRESENT WORLD

(NSFMPW - 2016)
7th OCTOBER 2016
SPONSORED BY
IQAC
Organized by
PG and Research Department of Physics
Arignar Anna Government Arts College
Cheyyar - 604 407,Thiruvannamalai District
Website: www.aagaccheyyar.com.
E-mail: aagaccheyyar.physics@gmail.com
VENUE
SEMINAR HALL (History block)

National Seminar on Functional Materials for Present World (NSFMPW-16)
NSFMPW
2016
Dr. S. Nirmaladevi, M.Sc, M.Phil., M.Ed., Ph.D ., P.G.D.H.E., D.C.A.,

Principal,
Arignar Anna Government Arts College,
Cheyyar-604407,Thiruvannamalai Dt.
MESSAGE
This national seminar is aimed at focusing a wide spectrum of research and advancement
that is going on in the field of material science and in understanding the vital problems
associated in making use of such advances in material sciences for the betterment of human life.
There is a need to highlight the new techniques / methodologies in the field of material
sciences apart from creating innovative ideas to meet the challenges posed in the field of material
sciences.
I am sure , this national Seminar on Functional materials for present world(NSFMPW)

will provide a platform to share research findings, experiences and to explore the diverse world
of material sciences, by exchanging views, ideas and applied aspects of material sciences among
researchers, academicians and peers.
Date :06-10-2016 S. Nirmala Devi
Place: Cheyyar
Selvaraj Sankar
NSFMPW
2016
Dr. A. MURTHY, M.Com., M. Phil., B.Ed., Ph. D.,

IQAC Convener,
Cheyyar-604407.
MESSAGE
I am glad to know the Department of Physics in Arignar Anna Government Arts College,
Cheyyar is to hold on the National Seminar on Functional materials for present
world(NSFMPW) on October 7th 2016. I wish them success in their endeavor.
Thanks and regards
Date: 06.10.2016
Place: Cheyyar A. MURTHY
Selvaraj Sankar
NSFMPW
2016
Dr. E. Marimuthu, M.A., M.Phil., Ph.D.

Co-ordinator,
College NAAC Committee,
Arignar Anna Government Arts College
Cheyyar-604407.
MESSAGE
At the outset I congratulate the Head of the Department and the Faculty Members of the
Physics for conducting IQAC assisted on the National Seminar on Functional materials for
present world(NSFMPW). I convey my best wishes for releasing the Abstracts of the
Research Papers to be Presented in the seminar. To bring out such a volume on the day of the
seminar is an indispensible effort for which I once again convey my best wishes to the Members
of the Faculty of the Physics for their yeoman service to the World of material Sciences.
Place: Cheyyar
Date: 06.10.2016 E. MARIMUTHU
Selvaraj Sankar
NSFMPW
2016
Dr.G.Mani, M.Sc., M.Phil., Ph.D.
Head and Associated Professor,
PG and Research Department of Physics,
Cheyyar-604 407.
MESSAGE
It gives me a great pleasure in organizing the National Seminar on Functional materials

for present world(NSFMPW)in the Department of Physics Arignar Anna Government Arts
College, Cheyyar on 7th October, 2016 with the assistance of Internal Quality Assurance Cell of
our College. The Principal Dr. S. NIRMALADEVI has given an encouragement and motivation
to conduct the seminar to focus on the recent developments in material sciences. The seminar
will give an opportunity to the post graduates students, M.Phil and Ph.D research scholars to
understand the developments in material sciences. The seminar will also focus on the themes
such as Applied aspects of material sciences will be focused to the young scientist as well as the
budding researchers. New techniques/methodologies in the field of medicine and agriculture,
industry etc., will be highlighted. Create innovative ideas to meet the challenges posed in the
material science sciences. In total, our goal as a scientific community is to provide a platform so
share scientific findings and explore the diverse world of material sciences, by exchanging ideas
experiences from academic advisors.
On this occasion I take this opportunity to thank our college Principal, IQAC convener, NAAC
co-ordinator, Staff members of Physics and teaching and nonteaching and participants.
Place: Cheyyar
Date: 06.10.2016 G. MANI
Selvaraj Sankar
NSFMPW
2016
CONTRIBUTED ABSTRACTS
S.no Content Page. No
THE SPECTROSCOPIC, QUANTUM COMPUTATIONAL AND

MOLECULAR DOCKING STUDY OF N (4-CHLORO-3- 1
1. METHYLPHENYL)-2-PHENYLACETAMIDE
R. Shahidhaa, S. Muthub,* M. Rajac, R. Raj Muhamedc, B.Narayanad, Prakash S Nayakd and
B.K. Sarojinie
SPECTROMETRIC IDENTIFICATION OF STRUCTURE OF ISOLATED
AND NANO PARTICLES USING BOERHAAVIA DIFFUSA EXTRACT AND
2. 2
ITS ANTI-MICROBIAL ACTIVITY
M.Mani 1, P.Rajkumar 1, S.Selvaraj 1, S.Pavithra 1, G.Mani 1, S.Gunasekaran 2, S.Kumaresan 1*
SYNTHESIS, GROWTH AND CHARACTERIZATION OF AN
ORGANOMETALLIC NONLINEAR OPTICAL CRYSTAL OF MERCURY
3. 3
THIOCYANATE CADMIUM BROMIDE (MTCB).
G.J.Shanmugasundara, D.Sivavishnub,S.M.Ravikumarb
CRYSTAL GROWTH AND CHARACTERISATION OF POTASSIUM
4
4. TETRA BORATE TETRA HYDRATE - K2B4O11H8 SINGLE CRYSTALS
S.Pavithra 1, K.Angel 2 , S.Preethi 3, S.Kumaresan 1*
GROWTH AND CHARACTERIZATION OF TRIGLYCINE SULPHATE
5. (TGS) SINGLE CRYSTAL 5
S Kumaresana, G Ramesh kumarb, G Pugazhgowrishankara
SYNTHESIS, GROWTH AND PHYSICOCHEMICAL PROPERTIES OF A
NEW NONLINEAR OPTICAL MONOMETALLIC IODATE CRYSTAL:
6. 6
Zn(IO3)2
S.M. Ravi Kumar1,*, D. Sivavishnu1
INVESTIGATION OF NH4CL DOPED TRIGLYCINE BARIUM
CHLORIDE (TGBC) SINGLE CRYSTAL FOR NONLINEAR OPTICAL
7. 7
APPLICATIONS
S. Chennakrishnan1, J. Johnson 2, D. Sivavishnu2, S.M. Ravi Kumar2,*
INVESTIGATION ON PHYSICOCHEMICAL PROPERTIES OF PURE
8. AND L-LYSINE DOPED TRIGLYCINE BARIUM CHLORIDE SINGLE 8
CRYSTAL FOR NONLINEAR OPTICAL APPLICATIONS
Selvaraj Sankar
NSFMPW
2016
S. Chennakrishnan1, D. Sivavishnu2, R. Srineevasan2, S.M. Ravi Kumar2,*
STUDIES ON STRUCTURAL AND OPTICAL PROPERTIES OF ZRO2
9. NANOPOWDER FOR OPTO-ELECTRONIC APPLICATIONS 9
B. Sathyaseelan1,a, E. Manikandan*b, I. Baskaranc, K. Senthilnathand, K. Sivakumare
SYNTHESIS, GROWTH AND OPTICAL PROPERTIES OF AN
INORGANIC NONLINEAR OPTICAL CRYSTAL: SODIUM COBALT
10. 10
TETRA CHLORIDE (SCTC)
M. Packiyaraj1, D. Sivavishnu2,, J. Johnson2, R. Srineevasan2, S. M. Ravi Kumar2
INVESTIGATIONS ON THE NUCLEATION THERMODYNAMICAL 11
PARAMETERS OF L-ARGININE HYDROFLUORIDE FROM LOW
11. TEMPERATURE SOLUTION GROWTH
S. Sudhaa, M. Nageshwari a,P. Sangeetha a, P. Jayaprakasha, C. Rathika thaya kumaria,
M. Lydia Caroline a*
GROWTH AND CHARACTERIZATION OF A NEW SEMIORGANIC

NONLINEAR OPTICAL CRYSTAL 2-AMINO PYRIDINE POTASSIUM
12. 12
DIHYDROGEN PHTHALATE (2APKHP)
K. Arunadevi1, R. Tamilselvi2, D. Sivavishnu 2, R. Srineevasan3, P. Ramadoss*
TUNING THE STRUCTURAL, OPTICAL, ELECTRICAL AND
MORPHOLOGICAL PROPERTIES OF ROD SHAPED CDO
13 BIOTEMPLATE SYNTHESIZED BY CHEMICAL PRECIPITATION 13
METHOD
K. Mohanraja, D. Balasubramaniana*
THE EFFECT OF SUPERSATURATION AND CRYSTAL GROWTH
14. KINETICS OF L - ARGININE PERCHLORATE 14
a a a a a*
P.Sangeetha , M.Nageshwari ,C. Rathika thaya kumari ,S. Sudha , M. Lydia Caroline
CRYSTAL STRUCTURE ANALYSIS OF 6-AMINO-5-(6-FLUORO-3-
PHENYLISOXAZOLO[5,4-B] QUINOLIN-4-YL)-1,3-
15. 15
DIMETHYLPYRIMIDINE-2,4(1H,3H)-DIONE
K. Elumalai1, S.Mayakrishnan, P.T.Perumal,K. Sakthi Murugesan1*
CRYSTAL STRUCTURE ANALYSIS OF (2'R,3'R,4'R)-3'-(1H-
BENZO[D]IMIDAZOL-2-YL) -4'-(4-BROMOPHENYL)-1'-METHYL-2-
16. 16
OXOSPIRO[INDOLINE-3,2'-PYRROLIDINE]-3'- CARBONITRILE
K. Elumalai1, Nataraj Poomathi2, P. T. Perumal2, K. Sakthi Murugesan1*
Selvaraj Sankar
NSFMPW
2016
SPECTROSCOPIC (FT-IR, FT-RAMAN) STUDY, FIRST ORDER
HYPERPOLARIZABILITY, NBO ANALYSIS, HOMO ANDLUMO
ANALYSIS OF (1R,2S)-2-(AMINOMETHYL)-N,N-DIETHYL-1-
17. 17
PHENYLCYCLOPROPANE-1-CARBOXAMIDE BY DENSITY
FUNCTIONAL METHODS
C.A,Harikrishnan1, Johanan Christian Prasanna1, S. Muthu2*
INVESTIGATION OF HYDROGEN BOND INTERACTIONS BETWEEN
PROPIONIC ACID AND ACETONITRILE /ACETONE USING
18. 18
SPECTROSCOPIC TECHNIQUES
P. P. Kannana, G. Arivazhaganb
RED/ BLUE SHIFTING H- BOND INTERACTIONS IN ACETIC ACID +
19. ETHANOL / ETHYL ACETATE 19
N. K. Karthicka*, G. Arivazhaganb
MAGNETIC AND MICROWAVE ABSORBING PROPERTIES OF
20. HEXAFERRITE (AB12O19) HARD MAGNETIC MATERIALS 20
Kavipriya.T1*, R.Kalaiselvan1, C.Venkateswaran2
GROWTH, SYNTHESIS AND CHARACTERIZATION OF NICKEL
CHLORIDE DOPED 4 NITRO-BENZOIC ACID (4NBAN) SINGLE
21. 21
CRYSTALS
T.suresha, E.vinotha, R.U.mullaia, R.Aruljothia, S.Vetrivela*
SYNTHESIS, GROWTH AND CHARACTERIZATION OF A NEW
SEMIORGANIC NONLINEAR OPTICAL CRYSTAL L-ARGININE
22. 22
BARIUM CHLORIDE
R. Tamilselvi1, K. Arunadevi2, D. Sivavishnu 2, R. Srineevasan3, P. Ramadoss*
SYNTHESIS, GROWTH, SPECTRAL AND OPTICAL STUDIES OF
TETRAKIS THIOUREA MERCURIC (II) CHLORIDE (TTMC): A
23. 23
SEMIORGANIC MATERIAL FOR OPTOELECTRONIC DEVICES
M. Peer Mohamed a,b, P. Jayaprakash a, P. Sangeetha a, G. Mani a, M.Lydia Caroline a*
MOLECULAR INTERACTION BETWEEN METHYL CELLOSOLVE AND
24.
24. SUBSTITUTED BENZENES, USING SPECTROSCOPIC STUDIES
Mahendraprabu a*, G. Arivazhaganb.
STRUCTURAL, OPTICAL AND MAGNETIC PROPERTIES OF LA-
DOPED CEFEO3 NANOPARTICLES SYNTHESIZED BY CO-
25. 25.
PRECIPITATION METHOD
K.Selvam ,C.Sasikala., and G.Mani*
Selvaraj Sankar
NSFMPW
2016
GROWTH, STRUCTURAL, LINEAR AND NONLINEAR OPTICAL
PROPERTIES OF CACL2 DOPED L-VALINE SINGLE CRYSTALS
26. 26.
M. Nageshwaria, C. Rathika Thaya Kumaria, S. Sudhaa, M. Peer Mohameda,b, P Sangeethaa,
M. Lydia Caroline a,*
NUCLEATION KINETICS OF L - ARGININE TETRAFLUROBORATE
27. GROWN USING DIFFERENT SOLVENTS 27
a a a a,b a,*
P. Jayaprakash , C. Rathika thaya kumari , G. Mani , M. Peer Mohamed , M. Lydia Caroline
SYNTHESIS, SPECTROSCOPIC (FT-IR, FT-RAMAN, NMR, UV-VISIBLE),

FIRST ORDER HYPERPOLARIZABILITY, FUKUI FUNCTION AND
28. MOLECULAR DOCKING STUDY OF (E)-1-(5-CHLORO-2- 28
HYDROXYBENZYLIDENE)SEMICARBAZIDE
M. Raja1, R. Raj Muhamed1, S. Muthu2*, M. Suresh3
SPECTROSCOPIC ANALYSIS OF ISOLATED MEDICINAL
COMPOUNDS FROM MEDICINAL PLANTS EXTRACTS AND ITS
29. MOLECULAR MODELLING STUDIES 29
P. Rajkumar1*, S.Selvaraj2, R. Suganya3, P.Aruna3, D.Velmurugan4, S.Gunasekaran5,
S.Kumaresan1
LOW COST WATER PURIFICATION USING SEEDS OF MORINGA
30. OLEIFERA TREE 30
E. Raju a,M. Balakrishnan b,G. Mani a,S. Kumaresan a,*
INVESTIGATIONS ON GROWTH, STRUCTURAL AND OPTICAL
31. CHARACTERISTICS OF PURE BENZOIC ACID SINGLE CRYSTAL 31
C.Rathika Thaya Kumaria, M.Nageshwari a, S.Sudha a , P.Sangeethaa, M. Lydia Carolinea
VIBRATIONAL SPECTRA, QUANTUM MECHANICAL CALCULATIONS
AND MOLECULAR DOCKING ANALYSIS OF (2S,2S)-2,2-(ETHANE-1,2-
32. 32
DIYLDIIMINO) DIBUTAN-1-OL
S.Sakthivel1, T. Alagesan2, S. Muthu3*, G.Ramesh4
ELECTRICAL PROPERTIES OF MN DOPED TIO2 GREEN SYNTHESIS
33. NANOCRYSTALS 33
P. Saravanana, M. Ganapathyb, A. Charlesc, M. Vimaland and S. Tamilselvana*
SYNTHESIS,GROWTH AND CHARACTERIZATION OF BENZILNON
34. LINEAR OPTICAL CRYSTAL FOR SLOW EVAPORATION METHOD 34
R. Sathishkumar., S. Tamilselvan.,*
Selvaraj Sankar
NSFMPW
2016
VIBRATIONAL SPECTRA, FIRST ORDER HYPERPOLARIZABILITY,
NBO ANALYSIS, HOMO AND LUMO ANALYSIS OF METHYL[(3R)-3-(2-
35. METHYLPHENOXY)-3-PHENYLPROPYL] AMINE BY DENSITY 35
FUNCTIONAL METHODS
Sheril Ann Mathew 1, Johanan Christian Prasanna1, S. Muthu2*
SPECTROSCOPIC AND PHYTOCHEMICAL ANALYSIS ON THE
36. MEDICINAL PLANT EXTRACTION OF SCOPARIA DULCIS 36
S.Selvaraj, P.Rajkumar, K.Thirunavukkarasu, M.Mani, S.Kumaresan*
PHYTOCHEMICAL ANALYSIS AND DOCKING STUDIES OF
COMPOUNDS IDENTIFIED FROM THE LEAVES OF ANDROGRAPHIS
37. 37
PANICULATA (SIRIYANANGAI)
R. Suganya1, P.Aruna1, P.Rajkumar2, D. Velmurugan3, S.Kumaresan2
PREPARATION AND CHARACTERIZATION OF SNO2
38
38. NANOPARTICLES BY CO-PRECIPITATION METHOD
G. Suresh. I. Baskaran
GROWTH, SYNTHESIS AND CHARACTERIZATION OF NONLINEAR
39. OPTICAL L-HISTIDINE CADMIUM BROMIDE CRYSTAL (LHCB) 39
T. Kubendiran and S.M. Ravikumar*
SYNTHESIS, GROWTH AND CHARACTERIZATION OF SEMIORGANIC
40
40. NONLINEAR OPTICAL CRYSTAL GLYCINE ZINC NITRATE (GZN)
S.Varalakshmi1, D. Sivavishnu2, S.M. Ravi Kumar2, and R. Ravi Sankar2*
MOLECULAR STRUCTURE, VIBRATIONAL ASSIGNMENTS, HOMO-
LUMO, NBO, MEP, ANTIMICROBIAL, MOLECULAR DOCKING AND
41. QUANTUM CHEMICAL STUDIES OF NOVEL BENZENE 41
SULFONAMIDE DERIVATIVE COMPOUND
V.Vetri velana*, S.Murugavela, Damodharan Kannanb, Manickam Bakthadossb, c
EXPERIMENTAL AND THEORETICAL INVESTIGATIONS ON 3, 5-
DIETHYL-2, 6-DI (4-METHOXYPHENYL) - 4-OXOPIPERIDINIUM
42. CHLORIDE A NEW ORGANIC THIRD ORDER NONLINEAR OPTICAL 42
MATERIAL
V. Yuvaraja,b,c G. Rajarajand, M. Arockiadossd, S. Savithirid, P. Murugakoothana,*
GROWTH AND CHARACTERIZATION STUDIES OF L- THREONINE
43 SODIUM FLUORIDE (LTSF) A NEW SEMIORGANIC NLO CRYSTAL. 43
a a b b
Allen Moses , Tamilselvan , Sivavishnu , Ravi Kumar
Selvaraj Sankar
NSFMPW
2016
GROWTH AND CHARACTERIZATION OF THIOUREA MANGANESE(II)

44. CHLORIDE SINGLE CRYSTAL BY CONVENTIONAL SLOW 44
EVAPORATION METHOD.
S. Jeeva1, P. Jayaprakash1, P. Krishnan1,2, G Mani[1], S.Tamilselvan1
STRUCTURAL AND OPTICAL PROPERTIES OF Al2O3NANOPARTICLES
45. 45
G. Suresh, U. Gayatri, I. Baskaran,
STRUCTURAL, OPTICAL AND MAGNETIC PROPERTIES OF TI-DOPED

LAFEO3NANOPARTICLESSYNTHESIZED BY CO-PRECIPITATION
46. 46
METHOD
C Sasikala and I.Baskaran*
AN ACCIDENTS AVOID SYSTEM FOR BUS PASSENGERS WHILE

47. TRAVELLING IN FOOT BOARD 47
1 1 2
G.Sakthi , M.Sivakumar , V.Yuvaraj
AN ECO- FRIENDLY MOSQUITO TRAP KILLER
48. 48
N.Pandiyan1, M.Sivakumar1,V.Yuvaraj*
Selvaraj Sankar
NSFMPW
2016
THE SPECTROSCOPIC, QUANTUM COMPUTATIONAL AND

MOLECULAR DOCKING STUDY OF N-(4-CHLORO-3-
METHYLPHENYL)-2-PHENYLACETAMIDE
R. Shahidhaa, S. Muthub,* M. Rajac, R. Raj Muhamedc, B.Narayanad,

Prakash S Nayakd and B.K. Sarojinie
a
Research and Development centre, Bharathiar University, Coimbatore 641 046, India.
b
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, Tamilnadu, India
c
Department of Physics, Jamal Mohamed College, Tiruchirappalli 620020, Tamil Nadu, India
d
Department of Studies in Chemistry, Mangalore University, Mangalagangothri-574 199,
Karnataka, India
e
Department of Studies in Industrial Chemistry, Mangalore University, , Karnataka, India
ABSTRACT
The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) of N-
(4-Chloro-3-methylphenyl)-2-phenylacetamide (N4C3M2P) were recorded in the regions 4000 -
400 cm-1 and 4000 - 100 cm-1 respectively, in the solid phase. The molecular structures,
vibrational wave numbers, infrared intensities, Raman scattering activities were calculated using
DFT method with B3LYP/6-311++G(d,p) basis set. Detailed interpretations of the vibrational
spectra have been carried out with the aid of normal co-ordinate analysis (NCA) following the
scaled quantum mechanical force field methodology. Molecular electrostatic potential (MEP)
and HOMO-LUMO energy levels are also constructed. The stability of molecule has been
analyzed by NBO analysis. The molecule orbital contributions were studied by using the total
density of states (TDOS), the sum of and electron density of states (DOS). Fukui
functions, local softness and eletrophilicity indices for selected atomic sites of the title compound
are determined. To study the biological activity of the investigation molecule, molecular docking
(ligand-protein) stimulations are performed by using autoDock 4.2.6. The hydrogen bond lengths
and binding energy values are determined. Finally, the thermal behaviors of the N4C3M2P
compound have been calculated by different temperature.
Key words: FTIR, FT-Raman, NCA, NBO, NLO

* Corresponding author: S. Muthu, Email: mutgee@gmail.com, Contact number: 9443690138
Selvaraj Sankar
NSFMPW
2016
SPECTROMETRIC IDENTIFICATION OF STRUCTURE OF ISOLATED

AND NANO PARTICLES USING BOERHAAVIA DIFFUSA EXTRACT
AND ITS ANTI-MICROBIAL ACTIVITY
M. Mani 1, P. Rajkumar 1, S. Selvaraj 1, S. Pavithra 1, G. Mani 1, S. Gunasekaran 2,
S. Kumaresan 1*,
1
PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar-604 407.
2
Dean, St Peters University, Avadi Chennai -600 054.
E.mail: yeskay72@gmail.com
ABSTRACT
Herbal products derived from Boerhaavia diffusa was widely used in tradional medicine.
Though the extracts of these plants were found to be antimicrobial in nature in clinics, the
mechanism of action of this was not reported. The silver nanoparticles (Ag-NPs) were
synthesiszed using ethanol extract of Boerhaavia diffusa which acted as a reducing and capping
agents respectively. The green synthesis method is cost-effective were environmental friendly
technologies for nano-materials synthesis. The biosynthesized AgNPs were characterized with
the help of UV-vis spectrophotometer, X-ray diffraction (XRD), SEM-EDAX, TEM, and Fourier
transform infrared (FTIR) spectroscopy techniques, UVVis spectroscopy of prepared silver
colloidal solution showed absorption maxima at 418nm. XRD and TEM analysis revealed that
AgNPs are face-centered, cubic structure being spherical in shape with an average particle size
of 75nm. The FTIR studies confirm the presence of functional group in the extract. The
microbial activity was increased with increasing the Ag NPs concentration.
Keywords : Boerhaavia Diffusa Extraction, UV , XRD,SEM-EDAX, TEM, FTIR,

Anti-microbial activity.
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, GROWTH AND CHARACTERIZATION OF AN

ORGANOMETALLIC NONLINEAR OPTICAL CRYSTAL OF MERCURY
THIOCYANATE CADMIUM BROMIDE (MTCB).
G.J.Shanmugasundara, D.Sivavishnub,S.M.Ravikumarb
a. PG & Research Department of Physics, Arignar Anna Govt.Arts college,

cheyyar 604407,India.
b. PG & Research Department of Physics, Government Arts college,Tiruvannamalai,
Email: smravikumar78@gmail.com
ABSTRACT
Single crystal of Mercury thiocyanate cadmium bromide (MTCB ) were grown by slow
evaporation technique. The cell parameters of the grown crystals were confirmed by using single
crystal X-ray Diffraction. MTCB exhibits a SHG efficiency which is nearly 2.64 times more
than KDP. FT-IR spectrum identifies the characteristic absorption band of thiocyanate both in
middle and far infrared region, which confirm the incorporation of both ligands in the resulting
compound. The optical properties were studied by using UV-Vis spectroscopy. Thermal
properties of the crystal were also investigated and reported.
Keywords : Organometallic, NLO, SHG.
Selvaraj Sankar
NSFMPW
2016
CRYSTAL GROWTH AND CHARACTERISATION OF POTASSIUM

TETRA BORATE TETRA HYDRATE - K2B4O11H8 SINGLE CRYSTALS
1 2 3 1*
S.Pavithra , K.Angel , S.Preethi , S.Kumaresan
1
PG & Research Department of Physics, Arignar Anna Govt. Arts College, Cheyyar-604 407.
23
PG & Research Department of Physics, Voorhees College, Vellore
ABSTRACT:
Crystallization from solutions is a process that has great technological importance, as it is

used to separate and purify industrially significant substances such as pharmaceuticals, electro-
optical and non linear optical materials. The growth of potassium tetra borate tetra hydrate single
crystal from aqueous solution by slow evaporation technique. The maximum size of seed crystal
was formed within 30 days. The grown crystals are characterized by powder X-ray diffraction
(XRD) which confirmed the crystalline nature. The functional groups are confirmed by Fourier
transform infrared spectrum (FTIR). UV-Visible- absorption spectrum has been studied. The
results are discussed in detail.
KEYWORDS: Potassium Tetra Borate Tetra Hydrate, XRD, FTIR, UV.
Selvaraj Sankar
NSFMPW
2016
GROWTH AND CHARACTERIZATION OF TRIGLYCINE SULPHATE

(TGS) SINGLE CRYSTAL
S Kumaresana, G Ramesh kumarb, G Pugazhgowrishankara
a
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar.
Email:yeskay72@gmail.com.
b
Department of Physics,University college of Engineering, Arni.
Email: rameshvandhai@gmail.com.
ABSTRACT
Triglycine sulphate (TGS) is an important material used in the fabrication of high

sensitivity infrared detectors at room temperature. Single crystals of TGS were grown by
solution method with slow evaporation and water as solvent at room temperature. The grown
crystals were characterized by Single XRD analysis. It was confirmed the crystalline of the
sulphate and lattice parameter were estimated. It was ascertain that crystal belongs to monoclinic
system. The possible morphology planes also were identified using MORPHO program (001)
plane was found using Crystal Morphology. The various fundamental modes of vibration of the
TGS were identified using FTIR spectrum. Thermal studies reveals that TGS crystal is
mechanically stable up to 234C.
Keywords: FT-IR, XRD, Glycine, Sulphuric acid.
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, GROWTH AND PHYSICOCHEMICAL PROPERTIES OF

A NEW NONLINEAR OPTICAL MONOMETALLIC IODATE
CRYSTAL: Zn(IO3)2
S.M. Ravi Kumar1,*, D. Sivavishnu1
1
PG & Research Department of Physics, Government Arts College, Tiruvannamalai 606
603,Tamilnadu, India.
*
Corresponding author: smravi78@rediffmail.com.
ABSTRACT
A new nonlinear optical metal iodate crystal Zinc iodide (Zn(IO3)2) were successfully grown
using slow evaporation solution growth technique at constant temperature. The grown Zn(IO3)2
crystal is upto the dimension of 6x4x3 mm3. The lattice parameters of the grown crystal are
a=11.137, b=5.271 , c=11.142 , and volume V= 654.07 3 were obtained by Single crystal
x-ray diffraction analysis, which reveals that the crystal Zn(IO3)2 belongs to monoclinic crystal
system with space group P21. The crystalline perfection of Zn(IO3)2 was ascertained by Powder
x-ray diffraction analysis and the (hkl) values are indexed for corresponding intensity value
using INDX software. Functional groups were identified by FTIR spectroscopy. The Zn(IO3)2
crystal were further characterized by UV-Vis-NIR transmission spectrum in the range of 200-
1000 nm. The lower cut-off wavelength (214 nm) and the band gap (Eg=5.1 eV) are estimated
from the optical studies. Dielectric constant and dielectric loss measurements were carried out at
different temperatures and frequencies. Nonlinear optical property of the crystal Zn(IO3)2 was
studied by Kurtz powder technique using Nd:YAG laser and the crystal exhibits second
harmonic generation (SHG) property.
Selvaraj Sankar
NSFMPW
2016
INVESTIGATION OF NH4CL DOPED TRIGLYCINE BARIUM

CHLORIDE (TGBC) SINGLE CRYSTAL FOR NONLINEAR
OPTICAL APPLICATIONS
S. Chennakrishnan1, J. Johnson 2, D. Sivavishnu2, S.M. Ravi Kumar2,*
1
Department of Physics, Idhaya Arts & Science College for women, Pudupalayam,
Tiruvannamalai, Tamilnadu, India.
2
PG & Research Department of Physics, Government Arts College,
Tiruvannamalai-606 603, Tamilnadu, India.
*
Corresponding author: smravi78@rediffmail.com
ABSTRACT
Well developed good quality transparent crystal of NH4Cl doped Tri-GBC was grown
successfully by slow evaporation technique. Unit cell constants and crystal system were
determined by single crystal X ray diffraction technique confirmed the identity of the synthesised
material. Powder XRD shows good crystallinity of the grown crystal. The various functional
groups presence in the grown crystal was identified by FTIR study. The UV cut off wavelength
of NH4Cl doped Tri-GBC crystal is found to be around 251 nm, which reveals grown crystal is
potential candidate for NLO applications. The powder SHG efficiency of NH4Cl doped TGBC
crystal is about 0.5 times that of KDP.
Selvaraj Sankar
NSFMPW
2016
INVESTIGATION ON PHYSICOCHEMICAL PROPERTIES OF PURE

AND L-LYSINE DOPED TRIGLYCINE BARIUM CHLORIDE SINGLE
CRYSTAL FOR NONLINEAR OPTICAL APPLICATIONS
S. Chennakrishnan1, D. Sivavishnu2, R. Srineevasan2, S.M. Ravi Kumar2,*

1
Department of Physics, Idhaya Arts & Science College for women, Pudupalayam,
Tiruvannamalai, Tamilnadu, India.
2
PG & Research Department of Physics, Government Arts College,
Tiruvannamalai-606 603, Tamilnadu, India.
*
Corresponding author: smravi78@rediffmail.com
ABSTRACT
The single crystal of L-Lysine doped TGBC crystal, a semiorganic crystal has been
grown from an aqueous solution by slow evaporation technique at room temperature. Good
optical quality single crystal of size 792 mm3 was harvested in a period of 31 days. The lattice
parameters and crystal system have been measured by single crystal XRD study. The crystalline
nature has been confirmed by powder XRD study. Fourier Transform Infrared (FTIR)
spectroscopy study confirms the presence of functional groups in grown crystal. Transmission
spectrum has been recorded and the cut-off frequency has been determined as 251 nm. The
powder SHG efficiency of L-lysine doped TGBC crystal is about 0.5 times that of KDP.
Selvaraj Sankar
NSFMPW
2016
STUDIES ON STRUCTURAL AND OPTICAL PROPERTIES OF ZRO2

NANOPOWDER FOR OPTO-ELECTRONIC APPLICATIONS
B. Sathyaseelan2,a, E. Manikandan*b, I. Baskaranc, K. Senthilnathand, K. Sivakumare
a
Dept. of Physics, University College of Engineering Arni
(A Constituent College of Anna University, Chennai) Arni-632326,Tamil Nadu, India
b
Dept. of Physics, TVUCAS Campus, Thennangur-604408, Thiruvalluvar University,
Tamil Nadu, India
c
Dept. of Physics, Arignar Anna Government Arts College, Cheyyar-604407, Tamil Nadu, India
d
Photonics Division, School of Advanced Sciences, VIT University,
Vellore-632014, Tamil Nadu, India
e
Dept. of Physics, Anna University, Chennai- 600025, Tamil Nadu, India
ABSTRACT
With the help of microwave-assisted technique, zirconia (ZrO2) nanocrystalline powder

was synthesized using a structure directing agent which could be controlled by the nucleation
and particle growth. The various characterizations, namely, phase, surface morphology, surface
area analysis and optical property were carried out by X-ray powder diffraction (XRD), scanning
electron microscopy (SEM), transmission electron microscopy (TEM), Brunauer-Emmett-Teller
(BET) and UV-visible spectroscopy. From XRD analysis, it was found that the synthesized
materials reveal the tetragonal crystalline phase. The average particle size of ZrO2 was found
14.7 nm by TEM. Specific surface area, pore volume and the pore size for ZrO2 are 220 m2/g,
0.02 cm3/g and 10.7 nm investigated by BET, respectively. UVvis DRS spectra of the prepared
material confirmed that the Zr atoms are exclusively incorporated within silica framework.
Besides, the maximum absorption peaks were observed at 215 nm and 217 nm for as-synthesized
and calcined samples, respectively.
Keywords: Microwave Synthesis; Nanostructured; ZrO2; XRD; Electron Microscopy; Optical Techniques.
*1
Corresponding: maniphysics@gmail.com, mani@tlabs.ac.za, bsseelan03@gmail.com, Tel: +91 9489345030; +91
9884751467
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, GROWTH AND OPTICAL PROPERTIES OF AN

INORGANIC NONLINEAR OPTICAL CRYSTAL: SODIUM COBALT
TETRA CHLORIDE (SCTC)
M. Packiyaraj1, D. Sivavishnu2,, J. Johnson2, R. Srineevasan2, S. M. Ravi Kumar2*,

1
Department of Physics, S.K.P. Engineering College, Tiruvannamalai 606 611,Tamilnadu, India.
2
PG & Research Department of Physics, Government Arts College ,
Tiruvannamalai 606 603, Tamilnadu, India.
*corresponding author: smravi78@rediffmail.com, ravism23@gmail.com,
Mobile: 09884473709; 08608953139
ABSTRACT
The SCTC single crystals were grown from aqueous solution by slow evaporation
technique at room temperature. The grown crystal was subjected to various characterizations.
The grown SCTC crystal was analyzed using Single crystal X-ray diffraction study, which
reveals that the crystal belongs to orthorhombic crystal system. Optical transmission study on
SCTC crystal shows high transmittance in the entire UVVis region. The second harmonic
generation (SHG) efficiency of the crystal was measured by Kurtzs powder technique. The
Studies of dielectric properties like dielectric constant and dielectric loss as function of
frequencies for varying temperatures has been carried out and the results suggested that SCTC
crystal is good candidates for electro optic modulators and frequency convertors.
Selvaraj Sankar
NSFMPW
2016
INVESTIGATIONS ON THE NUCLEATION THERMODYNAMICAL
PARAMETERS OF L-ARGININE HYDROFLUORIDE FROM LOW
TEMPERATURE SOLUTION GROWTH
S. Sudhaa, M. Nageshwari a,P. Sangeetha a, P. Jayaprakasha, C. Rathika thaya kumaria,

a PG & Research Department of physics, Arignar Anna Govt. Arts College,

Cheyyar - 604 407, Tamil Nadu, India
ABSTRACT
The nucleation thermodynamics of L-arginine hydrofluoride (LAHF) crystallizing from

low temperature solution using aqueous solution as solvent have been studied. Using the
regular solution model and classical nucleation theory the nucleation thermodynamical
parameters like interfacial energy, chemical potential, free energy change, critical energy
barrier, radius of critical nucleus ( r * ), and number of molecules in the critical nucleus ( i * )
have been calculated from the knowledge of solubility data leads to better understanding of
the nucleation process. In order to grow good quality crystals in larger size for device
applications, detailed study of some important parameters is necessary. A study has been
made to investigate the metastable zone for the above nonlinear optical material grown from
aqueous solution. Results are discussed to understand the growth kinetics of LAHF crystals
from low temperature solution growth.
Key words: Solubility, Nucleation parameters, Interfacial energy, Critical nucleus, critical
energy barrier, Nucleation rate.
Selvaraj Sankar
NSFMPW
2016
GROWTH AND CHARACTERIZATION OF A NEW SEMIORGANIC
NONLINEAR OPTICAL CRYSTAL 2-AMINO PYRIDINE POTASSIUM
DIHYDROGEN PHTHALATE (2APKHP)
K. Arunadevi1, R. Tamilselvi2, D. Sivavishnu 2, R. Srineevasan3, P. Ramadoss*

1, 2, 3*
Post Graduate and Research Department of Physics, Government Arts College,
Tiruvannamalai-606063,Tamilnadu, India.
*
Corresponding author:pramadoss16@gmail.com
ABSTRACT
Crystals of 2-aminopyridine derivatives are potential candidates for NLO and electrooptic
processes. Semiorganic 2-amino pyridine potassium dihydrogen phthalate novel crystal was
grown by slow evaporation solution growth method. The grown crystal was characterized by
powder and single crystal X-ray diffractions analysis. The functional groups of the grown crystal
were found using Fourier transform infrared spectroscopy (FTIR). The cutoff wavelength of
2APKHP has been identified using UV-Vis spectral studies. TGA and DTA analysis has been
carried out to find the thermal behavior of 2APKHP.
Keywords: Crystal growth; FTIR; Thermal behavior;
Selvaraj Sankar
NSFMPW
2016
TUNING THE STRUCTURAL, OPTICAL, ELECTRICAL AND

MORPHOLOGICAL PROPERTIES OF ROD SHAPED CdO
BIOTEMPLATE SYNTHESIZED BY
CHEMICAL PRECIPITATION METHOD
K. Mohanraja, D. Balasubramaniana*
a
Raman Research Laboratory, PG & Research Department of Physics, Government Arts College,
Tiruvannamalai-606603, Tamilnadu, India
Corresponding author:dr.d.balu@gmail.com, Mobile: +91 9443990556
ABSTRACT
The CdO biotemplate nanorods were synthesized by chemical precipitation method via Hen egg-
albumin extract. The synthesized CdO biotemplate nanorods were characterized by various
techniques such as X-ray diffraction analysis (XRD), High resolution scanning electron
microscope (HRSEM), Transmission electron microscope (TEM), Energy dispersive X-rays
spectroscopy (EDX), Ultra violet-Vis diffused reflectance spectroscopy (UV-Vis-DRS) The
XRD patterns of CdO biotemplate nanorods show in cubic phase structure with around particle
size 20 nm. The HRSEM photograph shows the rod shape morphology. TEM images of CdO
biotemplate confirm the rod shape morphology. The CdO biotemplate nanorods optical
properties were studied by UV-Vis-DRS. The current-voltage (I-V) properties are studied by DC
conductivity.
Keywords: Biotemplate; nanorod; X-ray diffraction; optical properties
Selvaraj Sankar
NSFMPW
2016
THE EFFECT OF SUPERSATURATION AND CRYSTAL GROWTH

KINETICS OF L - ARGININE PERCHLORATE
P.Sangeetha a, M.Nageshwaria,C. Rathika thaya kumaria,S. Sudhaa,
Cheyyar - 604 407, Tamil Nadu,India
ABSTRACT
L-arginine perchlorate C6H4N4O2, HClO4(abbreviated as LAPCl ), semiorganic nonlinear
optical (NLO) crystals having good optical transmission in the entire visible region and hence it
is a potential material for nonlinear frequency conversion. LAPCl in an orthorhombic crystal
system with space group P212121 and z = 4. The unit cell lattice parameters were a = 13.854 ,
b = 16.573 , c = 5.083 , and = 90o, = 90 o, = 90 o. In the present study, both classical

nucleation theory and the modified classical nucleation theory have been employed to study the
nucleation parameters of LAPCL crystal. A comparative study has been made and the results are
analyzed. From the study of nucleation parameters the critical supersaturation Sc is fixed in order
to grow good quality single crystals.
Key words: LAPCl, Nucleation parameters, NLO, Interfacial energy, Critical nucleus, critical
energy barrier, Nucleation rate, critical supersaturation.
Selvaraj Sankar
NSFMPW
2016
CRYSTAL STRUCTURE ANALYSIS OF 6-AMINO-5-(6-FLUORO-3-

PHENYLISOXAZOLO[5,4-B]QUINOLIN-4-YL)-1,3-
DIMETHYLPYRIMIDINE-2,4(1H,3H)-DIONE
K. Elumalai1, S.Mayakrishnan, P.T.Perumal,K. Sakthi Murugesan1*
1,1*
Department of Physics, Presidency College (Autonomous), Chennai-600 005, India
2
Organic Chemistry Division, CSIR Central Leather Research Institute,
Adyar, Chennai-600 020, India
*Corres.author:elumalai9176@gmail.com
ABSTRACT:
The crystal structure of6-amino-5-(6-fluoro-3-phenylisoxazolo[5,4-b]quinolin-4-yl)-1,3-
dimethylpyrimidine-2,4(1H,3H)-dione(C22H16FN5O3). The compound crystallizes in
MonoclinicP21/cspace group with unit cell parameters at 296(2) K as follows: a = 13.3119(5),
b =10.7033(4) , c =13.8141(4) , =90, = 91.8261(12) = 90.Crystal data were collected
using BRUKER SMART APEX II CCD X-ray diffractometer. The structure was solved by
direct methods and refined on F2 by full-matrix least-squares procedures to the final R1 of
0.0384usingSHELXL programs.
Key Words: isoxzole, quinolone, pyrimidine and crystal structure.
Selvaraj Sankar
NSFMPW
2016
CRYSTAL STRUCTURE ANALYSIS OF (2'R,3'R,4'R)-3'-

(1H-BENZO[D]IMIDAZOL-2-YL)-4'-(4-BROMOPHENYL)-1'-METHYL-2-
OXOSPIRO[INDOLINE-3,2'-PYRROLIDINE]-3'-CARBONITRILE
K. Elumalai1, Nataraj Poomathi2, P. T. Perumal2, K. Sakthi Murugesan1*

1,1*
Department of Physics, Presidency College (Autonomous), Chennai-600 005, India
2
Organic Chemistry Division, CSIR Central Leather Research Institute,
Adyar, Chennai-600 020, India
ABSTRACT
The crystal structure of(2'R,3'R,4'R)-3'-(1H-benzo[d]imidazol-2-yl)-4'-(4-bromophenyl)-
1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile (C27H26BrN5O3). The compound
crystallizes in Monoclinic, P21/nspace group with unit cell parameters at 296(2) K as follows: a
= 18.660 (2) , b =7.5092 (7) , c =19.001 (2) , = =90, =110.26.Crystal data were
collected using BRUKER SMART APEX II CCD X-ray diffractometer. The structure was
solved by direct methods and refined on F2 by full-matrix least-squares procedures to the final R1
of 0.089usingSHELXL programs.
Key Words: oxoindoline, pyrrolidine and crystal structure.
Selvaraj Sankar
NSFMPW
2016
SPECTROSCOPIC (FT-IR, FT-RAMAN) STUDY, FIRST ORDER

HYPERPOLARIZABILITY, NBO ANALYSIS, HOMO ANDLUMO
ANALYSIS OF (1R,2S)-2-(AMINOMETHYL)-N,N-DIETHYL-1-
PHENYLCYCLOPROPANE-1-CARBOXAMIDE BY DENSITY
FUNCTIONAL METHODS
C.A,Harikrishnan1, Johanan Christian Prasanna1, S. Muthu2*,

1
Department of Physics, Madras Christian College, Chennai-600059, Tamilnadu, India
2
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India
*Corresponding author email: mutgee@gmail.com, 9443690138
ABSTRACT
The title molecule (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-
carboxamide was subjected to various experimental and theoretical investigations on its
molecular structure, electronic and vibrational characteristics. The vibrational frequencies were
obtained by DFT/B3LYP calculations employing 6-31G(d,p) basis set and the values were
compared with experimental FT-IR and FT-Raman spectral data. The FT-IR spectrum (4000-400
cm-1) and FT-Raman spectrum (4000-100 cm-1) in solid phase were recorded for the title
compound. The geometry of the title compound was optimized. Quantum chemical calculations
of the equilibrium geometry and the complete vibrational assignments of the wavenumbers using
potential energy distribution (PED) were calculated with scaled quantum mechanical Infrared
and Raman intensities. These theoretical values were compared with the experimental results.
HOMO-LUMO energies, molecular electrostatic potential, natural bond orbital (NBO)
analysis,nonlinear optical (NLO) behavior in terms of first order hyperpolarizability and
thermodynamic properties of the title molecule were carried out.
Selvaraj Sankar
NSFMPW
2016
INVESTIGATION OF HYDROGEN BOND INTERACTIONS BETWEEN

PROPIONIC ACID AND ACETONITRILE /ACETONE USING
SPECTROSCOPIC TECHNIQUES
P. P. Kannana, G. Arivazhaganb
a
Research Scholar, Department of Physics, Thiagarajar College, Madurai 625 009.
b
Associate Professor, Department of Physics, Thiagarajar College, Madurai 625 009.
E mail: jawzkannan@gmail.com,
ABSTRACT
Inter and intramolecular interactions involving hydrogen bonds play a vital role in
petrochemical industries, pharmaceutical drug synthesis etc., The presence of hydrogen bonds
can be detected by spectroscopic studies. In the present work spectroscopic studies (FTIR and
13C NMR) have been carried out in the binary solution of propionic acid with
acetonitrile/acetone. The behavior of propionic acid in different environments of the aprotic
solvents is studied. The self association among the acetonitrile molecules may be broken on
mixing with propionic acid and the hydrogen bond = ( )
seems to exist. The possibility of the interactions = ( )
and = () is deduced whereas the
homointeraction among the acetone molecules still appear stronger irrespective of the presence
of propionic acid.
Selvaraj Sankar
NSFMPW
2016
RED/ BLUE SHIFTING H- BOND INTERACTIONS IN ACETIC ACID +
ETHANOL / ETHYL ACETATE
N. K. Karthicka*, G. Arivazhaganb
a
Research Scholar- Department of Physics, Thiagarajar College, Madurai- 625009, Tamilnadu
b
Associate Professor- Department of Physics, Thiagarajar College, Madurai- 625009, Tamilnadu
*email: nkkarthick1021@gmail.com,
ABSTRACT
Equimolar binary solutions of acetic acid + ethanol / ethyl acetate were prepared. The
pure compounds and the binary solutions were subjected to FTIR and 13C NMR spectroscopic
studies. The presence of both red/ blue shifting hydrogen bonds in the solutions was identified
through the present investigation. The cyclic geometry of the acetic acid seems to be perturbed
by the influence of ethanol molecules but the heterointeraction between the acetic acid and
ethanol appear to be have little influence on the geometry of ethanol. The involvement of the
hydroxyl hydrogen of acetic acid/ ethanol in heterointeraction could not be ascertained due to
the strong overlapping of the C-H stretching bands in the FTIR spectra.
Selvaraj Sankar
NSFMPW
2016
MAGNETIC AND MICROWAVE ABSORBING PROPERTIES OF
HEXAFERRITE (AB12O19) HARD MAGNETIC MATERIALS
Kavipriya.T1*, R.Kalaiselvan1, C.Venkateswaran2
1* & 2
Department of Nuclear Physics, University Of Madras, Guindy Campus, Chennai-600025
1
Department of Physics, Bharathiar University, Coimbatore-641046
E-Mail: kavipriya1411@gmail.com.
ABSTRACT
In recent years great attention has been paid to Hexaferrites due to the development of
radar, Microwave absorption and anti electromagnetic coating. The general formula of
hexaferrite is AB12O19[A-Ba,Sr,Pb]. Electromagnetic Interference (EMI) has been a serious
problem due to explosive growth in the utilization of electrical, commercial and militaristic
applications. Generally the improvement in intrinsic magnetic properties such as saturation
magnetization (72 emu /g), Magneto crystalline anisotropy (17 KOe) or coercivity can enhance
their microwave absorbing ability. The traditional microwave absorbing materials can not satisfy
all of the requirements such as thickness, width, lightness and strength. Hexagonal ferrites,
which exhibit ferromagnetic resonance in the GHz region caused by a high magneto crystalline
anisotropy field, are applicable for use as EM wave absorbing materials working in the GHz
range. Compared with the pure magnetic materials, hexaferrites have been of great interest,
because they are relatively inert and their magnetic properties can be tuned through chemical
manipulation. Further, the Hexaferrite can be investigated through XRD, FESEM , FTIR, VSM.
In order to characterize the response of the Hexaferrites to electromagnetic waves, it is necessary
to study the complex permittivity (r=-j) and permeability (r=-j) of the materials in 8-
12 GHz frequency region. Thus, Vector Network Analyzer will be carried out to calculate the
reflection loss which leads to find the Microwave absorption of the material. To mitigate the
harmful effect of microwaves on biological tissues, it is essential to attenuate microwaves. Thus,
Hexaferrite are promising hard magnetic materials to shield EM waves. In the modern world
these kind of research work is necessary to refuse harmful disorders as a result of technologies.
Keywords: Hexaferrite, Microwave absorption, Electromagnetic wave shielding,
Selvaraj Sankar
NSFMPW
2016
GROWTH, SYNTHESIS AND CHARACTERIZATION OF NICKEL

CHLORIDE DOPED 4 NITRO-BENZOIC ACID (4NBAN)
SINGLE CRYSTALS
T.Suresha, E.Vinotha, R.U.Mullaia, R.Aruljothia, S.Vetrivela*
a
Raman Research Lab, PG& Research Department of Physics, Government Arts College,
Tiruvannamalai-606 603 *Email:vetrivelsivaraman@yahoo.com
ABSTRACT
Single crystals of Nickel chloride doped 4 Nitro-benzoic acid (4NBAN) has been
successfully grown by slow evaporation method with double distilled (2D) water as the solvent
at room temperature. The as grown crystals having the dimension about 15x7x6 mm3. The single
crystal X-ray diffraction analysis has been carried out to find the lattice parameters. It is
observed that crystal structure is changed to triclinic symmetry with Ni dopent. To identify the
presence of functional groups the FTIR analysis has been carried out in the 4000-400 cm-1 wave
number range by KBr pallet method. The optical transmittance and absorption spectrum has been
recorded in wavelength region 200nm to 800 nm. The thermal properties have been studied by
TG/DTA curves. The mechanical properties have been studied by micro hardness measurements.
The electrical properties have been studied by Dielectric analysis.
Keywords: Single crystal XRD, FTIR, Thermal, dielectric, micro hardness.
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, GROWTH AND CHARACTERIZATION OF A NEW

SEMIORGANIC NONLINEAR OPTICAL CRYSTAL
L-ARGININE BARIUM CHLORIDE
R. Tamilselvi1, K. Arunadevi2, D. Sivavishnu 2, R. Srineevasan3, P. Ramadoss*

1, 2, 3*
Post Graduate and Research Department of Physics, Government Arts College,
Tiruvannamalai-606063,Tamilnadu, India.
*
Corresponding author:pramadoss16@gmail.com
ABSTRACT
Semi organic nonlinear optical L-Arginine Barium Chloride (LABC) crystal has been
synthesized using L-arginine and barium chloride for the first time. The LABC single crystals
were grown from aqueous solution by slow evaporation technique at room temperature. The
grown crystal was subjected various characterizations. The grown LABC crystal was analysed
using single X-ray diffraction to identify the crystal system. From the calculated parameters, the
LABC crystal was found to be orthorhombic in structure. The grown crystal of LABC has good
crystalline nature which was observed form powder diffraction technique (XRD) study. The
vibration frequencies of the functional groups are identified by FTIR spectroscopic study. The
LABC crystal having good optical transmission in the entire visible region and hence LABC
crystal may suitable candidate for optical device and fabrication. Non linear optical property of
the crystal was confirmed by SHG test using Kurtz Perry powder technique. Studies of dielectric
properties like dielectric constant and dielectric loss as function of frequencies for varying
temperatures has been carried out and the results suggested that LABC crystal is good candidates
for electro optic modulators and frequency convertors.
Key words: XRD, Optical property, SHG, Dielectric
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, GROWTH, SPECTRAL AND OPTICAL STUDIES OF
TETRAKIS THIOUREA MERCURIC (II) CHLORIDE (TTMC):
A SEMIORGANIC MATERIAL FOR OPTOELECTRONIC DEVICES
M. Peer Mohamed a,b, P. Jayaprakash a, P. Sangeetha a, G. Mani a, M.Lydia Caroline a*

b Department of Physics, C. Abdul Hakeem College, Melvisharam-632 509,
Tamil Nadu, India
ABSTRACT
A semi-organic nonlinear optical tetrakis thiourea mercuric (ii) chloride (TTMC) material
has been synthesized. TTMC single crystals were grown from aqueous solution by slow
evaporation technique. The grown crystals were analyzed by the single crystal X-ray
diffraction pattern which proved that TTMC belongs to monoclinic crystal system. The good
crystallinity nature of the crystal was identified by powder diffraction technique. The vibrational
frequencies of the functional groups are identified and analyzed by FTIR spectrum. TTMC
having good optical transmission in the entire visible region of the electromagnetic spectrum
makes it suitable for second harmonic generation of laser in the blue region.
Keywords: Nonlinear optical material, Growth from solution, X-ray diffraction, FTIR, Optical
properties.
Selvaraj Sankar
NSFMPW
2016
MOLECULAR INTERACTION BETWEEN METHYL CELLOSOLVE

AND SUBSTITUTED BENZENES, USING SPECTROSCOPIC STUDIES
A. Mahendraprabu a*, G. Arivazhaganb.

a
Research Scholar, Department of Physics, Thiagarajar College, Madurai-62500, Tamil Nadu.
b
Associate Professor, Department of Physics, Thiagarajar College, Madurai-625009,Tamil Nadu.
*E-Mail id: mahendraprabu80@gmail.com.
ABSTRACT
The binary liquid solutions (Methyl cellosolve + nitrobenzene/ bromobenzene) were

prepared in equimolar ratio. These solutions were subjected to FTIR and 13C NMR
spectroscopic studies. The results obtained from the FTIR spectral measurements were used to
determine the presence of hydrogen bonds in the investigated systems. These insights were
combined with that of the results obtained from NMR spectroscopic studies to find the change
in the electron densities at the sites of carbons atoms in the solutions due to the hydrogen
bonding.
Selvaraj Sankar
NSFMPW
2016
STRUCTURAL, OPTICAL AND MAGNETIC PROPERTIES OF

LA-DOPED CEFEO3 NANOPARTICLES SYNTHESIZED BY CO-
PRECIPITATION METHOD
K.Selvam ,C.Sasikala., and G.Mani*

Department of physics, Aringner Anna Govt Arts College Cheyyar.
ABSTRACT
In the present work, we report the pure CeFeO3 and Lanthanum doped (CeFe1-
xLaxO3)samples for optical magnetic properties. The samples were prepared by the Co
precipitation method. This method offers us a very rapid synthesis of the samples. Prepared
samples were kept in an beaker to initiate the Co- precipitation process. Samples were grounded
and calcined in a furnace at 6000C for 2hrs. The XRD analysis confirms the phase formation of
CeFeO3 and La-doped CeFeO3.The sample is subjected to SEM, FESEM, TEM, and VSM
studies.
Keywords: Co- precipitation Method, Magnetic properties and optical properties
Selvaraj Sankar
NSFMPW
2016
GROWTH, STRUCTURAL, LINEAR AND NONLINEAR OPTICAL

PROPERTIES OF CaCl2 DOPED L-VALINE SINGLE CRYSTALS
M. Nageshwaria, C. Rathika Thaya Kumaria, S. Sudhaa, M. Peer Mohameda,b, P Sangeethaa,


bDepartment of Physics, C. Abdul Hakeem College, Melvisharam-632 509, Tamil Nadu, India
ABSTRACT
Single crystals of calcium chloride doped L-Valine was synthesized and successfully
grown using water as a solvent by slow evaporation solution growth technique. The lattice
parameters of the grown crystals were determined using single crystal x-ray diffraction analysis.
Fourier Transform Infrared Spectroscopy (FTIR) was carried out to indentify the presence of
functional groups present in the grown crystals. The UV absorption spectrum was used to
analyse the optical transmittance range and optical band gap energy, proves to be a good
candidate for nonlinear optical applications. The EDAX measurement was also carried out to
confirm the presence of dopant in the parent crystal.Second order nonlinearity of the grown
crystal has been confirmed by Kurtz and Perry technique.
Selvaraj Sankar
NSFMPW
2016
NUCLEATION KINETICS OF L - ARGININE TETRAFLUROBORATE

GROWN USING DIFFERENT SOLVENTS
P. Jayaprakasha, C. Rathika thaya kumaria, G. Mania, M. Peer Mohameda,b,

b Department of Physics, C. Abdul Hakeem College, Melvisharam-632 509, Tamil Nadu, India
ABSTRACT
Theoretical investigations have been made to calculate the nucleation thermodynamical

parameters like interfacial energy, critical size of the nucleus, critical energy barrier and
nucleation rate of L-Arginine tetrafluroborate using the solubility data and applying the classical
nucleation theory. In the present study both classical nucleation theory and the modified classical
nucleation theory have been employed to study the nucleation parameters of L-AFB crystal using
various solvents water, acetone, ethanol and methanol. A comparative study has been made with
respect to the solvents and the results are analyzed. The successful growth of large size crystals of
good quality L-AFB by gradual temperature lowering technique using suitable solvent requires
knowledge of fundamental nucleation parameters that influence the growth of crystals. The
driving force that leads to nucleation and subsequent crystal growth is supersaturation. In other
words, optimum crystallization processes can only be accomplished if proper supersaturation level
and suitable solvent chosen during the growth technique is decided by the theoretical estimation of
nucleation parameters based on the classical and present theory. Results are discussed to
understand the growth kinetics of L-AFB crystals from low temperature solution growth.
Key words: L-AFB, Nucleation parameters, NLO material, Interfacial energy, solubility data,
low temperature growth.
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, SPECTROSCOPIC (FT-IR, FT-RAMAN, NMR,

UV-VISIBLE), FIRST ORDER HYPERPOLARIZABILITY, FUKUI
FUNCTION AND MOLECULAR DOCKING STUDY OF
(E)-1-(5-CHLORO-2-HYDROXYBENZYLIDENE)SEMICARBAZIDE
M. Raja1, R. Raj Muhamed1, S. Muthu2*, M. Suresh3

1
Department of Physics, Jamal Mohamed College, Tiruchirappalli-620020, Tamilnadu, India
2
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India
3
Department of Chemistry, College of Engineering, Guindy, Anna Universtiy,
Chennai-620 025,India.
ABSTRACT
The title compound, (E)-1-(5-chloro-2-hydroxybenzylidene)semicarbazide (15CHS) has
been synthesized and characterized by FT-IR, FT-Raman, UV, 1HNMR and 13
CNMR spectral
analysis. Theoretical calculations were performed by density functional theory (DFT) method
using 6-311++G(d,p) basis set. The complete vibrational assignments of wavenumbers were
made on the basis of potential energy distribution (PED). The calculated HOMO and LUMO
energies show that charge transfer within the molecule. Chemical interpretation of
hyperconjugative interactions was done by natural bond orbital analysis (NBO). The first order
hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also
constructed. To study the biological activity of the investigation molecule, molecular docking
was done to identify the hydrogen bond lengths and binding energy with different antimicrobial
protein. The thermodynamic properties of the title compound were calculated at different
temperatures.
Keywords: DFT; FT-IR; FT-Raman; NLO; Fukui function; Molecular docking
Selvaraj Sankar
NSFMPW
2016
SPECTROSCOPIC ANALYSIS OF ISOLATED MEDICINAL COMPOUNDS FROM

MEDICINAL PLANTS EXTRACTS AND ITS MOLECULAR MODELLING STUDIES
P.Rajkumar1*, S.Selvaraj2, R. Suganya3, P.Aruna3, D.Velmurugan4,

S.Gunasekaran5, S.Kumaresan1
1, 2 ,
PG & Research Department of Physics, Arignar Anna Government Arts College,
Cheyyar, 604407,T.V.Malai Dt.
3
Department of Medical Physics, Anna University, 600025
4
CAS in Crystallography and Biophysics University of Madras,
Guindy Campus, Chennai, 600025.
5
St Peters University,Avadi, Chennai 600 054.
Email:focusraj108@gmail.com
ABSTRACT
Medicinal plants play an important role in traditional health care in our country. India is
rich with natural resources and variety of medicinal plants has been used in ancient times. Due to
the entry and practice of Allopathy, the uses of many vital medicinal plants remain in dark.
Traditional medicines are used for various diseases. Traditional medicine basically involves the
usage of different plants. The presence of bioactive compounds in these shows the cure against
various diseases. A comparative study was undertaken against the phytochemical with different
solvent extracts of the leaf, flower, seed, various parts of medicinal plants using to polar &
nonpolar solvents extract using the spectroscopy analysis and characterization of isolated
compounds and make to bioactivity studies. This work deals with anti-viral (dengue),
antimicrobial bioactive compounds isolated or identified from medicinal plants Andrographis
Paniculata(siriyanangai),Trachyspermum ammi (Omam), Sphaeranthus indicus (kottai karantai).
The isolated or identified compound from medicinal plant deals with spectroscopic investigation
of pharmaceutical and biological interest using FTIR, FT Raman, UV-vis, GC-MS, NMR and
HPLC spectral measurements. The Molecular docking, Dynamics, Computational (DFT),
Isothermal Titration Calorimetric (ITC) and QSAR studies were made for the related compounds
with the corresponding macromolecular targerts. Development of design new biodegradable and
low cost therapeutic drugs using poor people.
Selvaraj Sankar
NSFMPW
2016
LOW COST WATER PURIFICATION USING SEEDS OF MORINGA

OLEIFERA TREE
E. Raju a, M. Balakrishnan b, G. Mani a, S. Kumaresan a,*
a*, a b
PG & Research Department of Physics, Arignar Anna Govt Arts College-Cheyyar, Tamil Nadu,
PG & Research Department of Physics, Govt Arts College- Thiruvannamalai, Tamil Nadu.
ABSTRACT
Pure water is a key requirement for good health and alternative cheap, safe method is
required in many countries. Flocculation of particulate impurities is a common first stage in
purification of water. This often uses addition of either aluminium or iron salts. Aluminium,
particularly, has undesirable health implications. An alternative procedure that uses powder
prepared from seeds of the Moringa oleifera tree is used in the present study to purify surface
water.Dry Moringa tree seeds were crushed into powder. Two grams of the raw powder was used
as the effective natural coagulation agent with 20 litres of the highly turbid and pathogenic
surface water sample collected from a pond. Then the treated sample was analyzed physical,
chemical and biological characteristics. The raw water sample was also analyzed for comparison.
The results show that the F.coli bacteria have been reduced by around 80% marking the water
microbiologically more acceptable for human consumption. Turbidity was also reduced from 4
NTU to zero marking the treated water aesthetically good. The total dissolved solids content was
reduced from 715 mg/L. The concentration of nitrate was reduced from 24 mg/L to zero. The
free ammonia concentration has been reduced from 0.24 mg/L to 0.12 mg/L. The chloride
content also has been reduced significantly from 92mg/L to 77mg/L.Deeper understanding of the
above process may lead to further development in water purification with materials that are
locally available and environmentally friendly. Moringa seed is easily available and not a toxic
chemical, hence it is cheap and environment friendly. Perhaps most importantly, seeds can be
used to purify drinking water at virtually no cost.
Selvaraj Sankar
NSFMPW
2016
INVESTIGATIONS ON GROWTH, STRUCTURAL AND OPTICAL

CHARACTERISTICS OF PURE BENZOIC ACID SINGLE CRYSTAL
C.Rathika Thaya Kumaria, M.Nageshwari a, S.Sudha a , P.Sangeethaa, M. Lydia Carolinea,*

a
PG& Research Department of Physics, Arignar Anna Govt. Arts College,
Cheyyar - 604 407, TN, India
ABSTRACT
Organic single crystals of purebenzoic acid were grown by the slow evaporation
technique. The single crystal X-ray diffraction analysis reveals that the crystal belongs to the
monoclinic system P21/c with the cell parameters a = 5.54 Ao , b= 5.15 Ao, c= 21.98 Ao, V = 622
Ao 3. The presence of functional groups was identified using FTIR spectral studies.The optical
transmission study reveals the transparency of the crystal in the entire visible region and the cut-
off wavelength has been found out.The optical band gap is found to be 3.36 eV. Optical
constants such as the band gap, refractive index, Reflectance, Extinction coefficient were
determined from the UV- VIS spectrum. The absence of green light emission clearly confirms
the centro symmetric nature of Benzoic acid single crystal by Kurtz- Perry technique.
Selvaraj Sankar
NSFMPW
2016
VIBRATIONAL SPECTRA, QUANTUM MECHANICAL
CALCULATIONS AND MOLECULAR DOCKING ANALYSIS OF
(2S,2S)-2,2-(ETHANE-1,2-DIYLDIIMINO) DIBUTAN-1-OL
S.Sakthivel1, T. Alagesan2, S. Muthu3*, G.Ramesh4

1
Department of Physics, Panimalar Engg College, Chennai, Tamilnadu, India
2
Department of Physics, Presidency College, Chennai, India
3
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu,
India
4
Department of Physics, Govt. Thirumagal Mills College, Gudiyattam, Vellore,
Tamilnadu
* Corresponding author: S. Muthu, Email: mutgee@gmail.com , Contact number:
9443690138
ABSTRACT
The FT-IR and FT-Raman spectra of (2s,2s)-2,2-(Ethane-1,2-diyldiimino)

dibutan-1-ol in solid phase were recorded in the regions 4000- 400cm-1 and 4000- 100cm-
1
respectively. A complete vibrational assignment and analysis of the fundamental
vibrational bands and the optimized geometrical parameters of the compound evaluated
with DFT (B3LYP) method with 6-311++G(d,p) basis set. The detailed interpretation of
the vibrational spectra of the molecule has been carried out by VEDA 4 program. NBO
analysis, Mulliken charge analysis, HOMO LUMO, MEP, Global chemical reactivity
descriptors and thermodynamic properties have been analyzed for the title compound
were carried out. The dipole moment (), polarizability () and hyperpolarizability ()
calculation reveals the present material has a reasonably good propensity for nonlinear
optical activity. Finally the calculations were applied to simulate FTIR and FTRaman
spectra of the title compound are on good agreement with observed spectra. Molecular
docking (ligand-protein) stimulations were performed using the AUTO DOCK software.
The full fitness score, binding energy and hydrogen bond lengths values were determined.
Selvaraj Sankar
NSFMPW
2016
ELECTRICAL PROPERTIES OF MN DOPED TiO2 GREEN

SYNTHESIS NANOCRYSTALS
P. Saravanana, M. Ganapathyb, A. Charlesc, M. Vimaland and S.

Tamilselvana*
*a
Department of Physics, Arignar Anna Government Arts College, Cheyyar, 604 407,
India.
b
Department of Physics, Alpha College of Engineering, Thirumazhisai, Chennai, 600
124, India.
c
Department of Chemistry, Thirumalai Engineering College, Kilambi,
Kancheepuram, 631 551, India.
d
Department of Physics, Thirumalai Engineering College, Kilambi,
Kancheepuram, 631 551, India.
ABSTRACT
Semiconductor is a very important topic in the ongoing research activity across
the world. As the semiconductor particles exhibit size-dependant properties like scaling of
the energy gap and corresponding change in the optical electrical properties, they are
considered as the front runners in the technologically important materials [1]. In the last
few years the necessity of realizing electronic devices for high temperature, high power,
high frequency and more recently resistance to high energy radiation beams has increased
[2]. In this case, several researchers have got interested in the doped and co-doped
semiconductor nanocrystals, semiconductor- dielectric nanocomposites, semiconductor-
polymer nanocomposites, two-component nanocomposites, etc In the present work, Mn
doped TiO2 nano particles were successfully prepared by the green synthesis with
solvothermal method using a domestic microwave oven. The prepared samples were
annealed at 200oC for 1 hr to improve the ordering. Grain sizes and lattice parameters
were determined by carrying out X-ray powder diffraction measurements. AC and DC
electrical measurements were carried out on pelletised samples at various temperatures
ranging from 40-150 oC. Results of the present study reveal that the space charge
contribution plays a significant role in the charge transport process and polarizability in
the Mn doped TiO2 nanocrystals studied. The photoconductivity measurement exhibits
the positive photoconductive nature of the systems studied.
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, GROWTH AND CHARACTERIZATION OF

BENZILNON LINEAR OPTICAL CRYSTAL FOR SLOW
EVAPORATION METHOD
R. Sathishkumar, G.Suresh, S. Tamilselvan,*
PG & Research Department of Physics. Arignar Anna Govt Arts College. Cheyyar.
Mail Id: tamilraji1977@gmail.com
ABSTRACT:
Organic nonlinear optical material for Benzil Crystal synthesized. Based on the
solubility data good quality crystal with dimensions up to 8 2 1 mm3has been grown
by slow Evaporation Solution Growth method using Ethanol as a solvent. The grown
crystal was confirmed by powder X-ray diffraction analysis indicates the crystalline
perfection and also the diffraction planes have been indexed and it reveals that JCPDS the
crystal lattice system is Hexagonal.Fourier transform infrared analysis confirms the
functional groups of the grown benzil crystal. The UVvis absorption spectrum has been
recorded in the range of 1901100 nm and the cut off wavelength is 265 nm has been
determined. The optical constants of Benzil crystal have been determined through UV
visNIR spectroscopy.The Kurtz and Perry powder technique confirms the NLO property
of the grown crystal and the SHG efficiency of Benzil was found to be 6.2 times greater
than that of KDP crystal.
Selvaraj Sankar
NSFMPW
2016
VIBRATIONAL SPECTRA, FIRST ORDER

HYPERPOLARIZABILITY, NBO ANALYSIS, HOMO AND LUMO
ANALYSIS OF METHYL[(3R)-3-
(2-METHYLPHENOXY)-3-PHENYLPROPYL]AMINE BY DENSITY
FUNCTIONAL METHODS
Sheril Ann Mathew1, Johanan Christian Prasanna1, S. Muthu2*,

1
Department of Physics, Madras Christian College, Chennai-600059, Tamilnadu, India
2
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu,
India
* Corresponding author: S. Muthu, Email: mutgee@gmail.com , Contact number:
9443690138
ABSTRACT
This work presents characterization of methyl[(3R)-3-(2-methylphenoxy)-3-
phenylpropyl]amine by quantum chemical calculations and spectral techniques. The
spectroscopic properties investigated by FT-IR(4000- 400 cm-1) and FT-Raman (4000-
100 cm-1) in solid phase was recorded. The title compound was geometrically optimized
and its structural and spectroscopic data were obtained from B3LYP with 6-31G(d,p)
calculations. The theoretical wave numbers were scaled and compared with experimental
FT-IR and FT-Raman spectra on the basis of potential energy distribution (PED) of the
vibrational modes. The stability of the molecule was analysed by NBO analysis. HOMO-
LUMO energies, molecular electrostatic potential, nonlinear optical behaviour (NLO) in
terms of first order hyperpolarizability and thermodynamic properties of the title
molecule were determined.
Selvaraj Sankar
NSFMPW
2016
SPECTROSCOPIC AND PHYTOCHEMICAL ANALYSIS ON THE

MEDICINAL PLANT EXTRACTION OF SCOPARIA DULCIS
S. Selvaraj, P.Rajkumar, K.Thirunavukkarasu, M.Mani, S.Kumaresan*
PG and Research Department of Physics, Arignar Anna Government Arts College,
Cheyyar - 604407, Tamil Nadu, India
*
Corresponding authors E-mail: yeskay72@gmail.com
ABSTRACT
Medicinal plants are the backbone of the traditional remedy and play a vital role
for the development of new drugs. Plant based drugs provides outstanding contribution to
modern therapeutics and its used to cure mental illness, skin diseases, tuberculosis,
diabetes, jaundice, hypertension, cancer and etc. After various investigations many plants
are identified as source of important novel medicines. So, the medicinal plants can make
an important contribution to the World Health Organization (WHO) goal to ensure that all
peoples in worldwide will lead a sustainable socio-economic productive life. Tribal
healers in most of the countries, ethno medical treatment are frequently used to treat
various diseases and provide instructions to local people as how to prepare medicine from
medicinal plants. But, they keep no records and information is mainly passed on verbally
from generation to generation. WHO has shown great interest in documenting the use of
medicinal plants used by tribal from different parts of the world.The aim of the present
study was characterize the chemical constituent of Scoparia Dulcis using UV-VIS, FTIR
and GC-MS Spectroscopic methods and documenting the ethno medical data. The UV-
Vis spectrum showed different peaks ranging from 200-400 nm with different absorption
respectively. The FTIR spectrum identified the presence of functional groups in the
methanolic extracts. Preliminary phytochemical studies were shown the presence of
secondary metabolites. The results of GC-MS analysis revealed the presence of bioactive
compounds with different therapeutic activities. This plant is considered as a valuable
source of unique natural products for development of medicines against various diseases
and also for the development of industrial products.
Selvaraj Sankar
NSFMPW
2016
PHYTOCHEMICAL ANALYSIS AND DOCKING STUDIES OF

COMPOUNDS IDENTIFIED FROM THE LEAVES OF
ANDROGRAPHIS PANICULATA (SIRIYANANGAI)
R. Suganya1, P.Aruna1, P.Rajkumar2, D. Velmurugan3, S.Kumaresan2
1
Department of Medical Physics, Anna University, 600025
2
PG & Research Department of Physics, Arignar Anna Government Arts College, Cheyyar,
604407
3
CAS in Crystallography and Biophysics University of Madras, Guindy Campus, Chennai,
600025
Email: sugan22.biophysics@gmail.com.
ABSTRACT:
In ancient times, traditional medicines are used for various diseases. Traditional
medicine basically involves the usage of different plants. The presence of bioactive
compounds in these shows the cure against various diseases. A comparative study was
undertaken against the phytochemicals with different solvent extracts with the leaves of
Andrographis paniculata (siriyanangai). Andrographis paniculata Nees., a member of
the family Acanthaceae is a plant commonly used by the local people, as an antimicrobial
, anti- viral, anti diabetic and anti inflammatory agent.This plant is also reported as an
antidote. The qualitative analysis of phytochemicals confirms the presence of steroids,
alkaloids, flavonoids, tannins, steroid, saponins, terpenoids and carbohydrates. The
methanol extract was analysed by GC-MS and the identified compounds were docked
with phospholipase A2 (PDB ID : 4QEM) on the basis of biological activities. Some
compounds show good interactions, docking score and glide energy. The results will be
presented in the poster.
Selvaraj Sankar
NSFMPW
2016
Fig: Interaction of 1[adamantyl) benzeylidene ] thiosemicarbazide with phospholipase A2 -Pymol view.
STRUCTURAL AND OPTICAL PROPERTIES OF SnO2

NANOPARTICLES
G. Suresh, R. Sathishkumar and I. Baskaran
Department of physics Arignar Anna Government Arts college, Cheyyar.
ABSTRACT
The structural and optical properties of SnO2 nanoparticles have been synthesized
by coprecipitation technique. The phase, size and purity of the resultant products were
characterized by means of powder X-ray diffraction (XRD), Optical studies were carried
by Ultraviolet-Visible spectroscopy (UV-Vis) absorption and Photoluminescence (PL),
Fourier transform infrared spectroscopy (FTIR),Raman Spectroscopy (RAMAN), The
morphology was confirmed by and High - resolution transmission electron microscopy
(HR TEM) were discussed for as- synthesized samples. The X-ray analysis shows that
the obtained powder is SnO2 with tetragonal rutile crystalline structure and the crystalline
size in the range of 8-10nm. The optical band gap values of SnO2 nanoparticles were
calculated to be about 4.3 eV in the annealed (2000 C) sample, Comparing with that of
the bulk SnO2 3.78eV by optical absorption measurement.
Key points: SnO2 Nanoparticles; XRD; UV-Vis absorption; HR TEM.
Selvaraj Sankar
NSFMPW
2016
GROWTH, SYNTHESIS AND CHARACTERIZATION OF

NONLINEAR OPTICAL L-HISTIDINE CADMIUM BROMIDE
CRYSTAL (LHCB)
T. Kubendiran and S.M. Ravikumar*
PG & Research Dept. of Physics, Govt. Arts College, Tiruvannamalai-606603

*Corresponding author: smravi78@rediffmail.com.
ABSTRACT
L-Histidine cadmium bromide crystals are grown from solution growth by slow
evaporation method. It has been successfully synthesized. The variation functional
groups are presented in the grown sample has been identified by Fourier Transform
Infrared Spectroscopy (FTIR). The transmitted spectrum reveals that the transparency
and cutoff wavelength was measured by UV-visible-NIR spectrum. The dielectric
measurements for the crystals were performed for various frequencies and temperature.
Photoconductivity nature of the crystal was identified by photoconductivity studies.
Selvaraj Sankar
NSFMPW
2016
SYNTHESIS, GROWTH AND CHARACTERIZATION OF
SEMIORGANIC NONLINEAR OPTICAL CRYSTAL GLYCINE
ZINC NITRATE (GZN)
S.Varalakshmi1, D. Sivavishnu2, S.M. Ravi Kumar2, and R. Ravi Sankar2*
1
Department of Physics, Kamban Arts & Science College of women, Tiruvannamalai-606
601
2
PG and Research Department of Physics, Government. Arts College, Thiruvannamalai-
606 603
*Corresponding Author: ravisankarphysics@gmail.com
ABSTRACT
Nonlinear optical crystals are recently attracted the research scientist due to its
wide applications in the field of optoelectronics and photonics. Semiorganic nonlinear
crystals possess the good second harmonic generation efficiency. Hence in this project,
transparent semiorganic crystal of glycine zinc nitrate (GZN) has been grown from
aqueous solution by slow evaporation techniques at room temperature. Optical good
quality crystals of GZN were harvested in a span of 30-35 days with dimension 5x4x1
mm3.Powder XRD study reveals the crystalline nature of the grown sample. FTIR
spectral study confirms the presence of the functional groups in the grown crystal. The
presence of wide transparency window in the UV-visible region makes GZN crystal
suitable for opto-electronic device applications. The optical absorption coefficient and the
UV cutoff wavelength were found to be 224 nm. Optical band gap (Eg=5.37 eV), are
determined using UV transmission data.. The grown sample has SHG efficiency is 1.25
times that of standard KDP crystal.
Selvaraj Sankar
NSFMPW
2016
MOLECULAR STRUCTURE, VIBRATIONAL ASSIGNMENTS,
HOMO-LUMO, NBO, MEP, ANTIMICROBIAL, MOLECULAR
DOCKING AND QUANTUM CHEMICAL STUDIES OF NOVEL
BENZENE SULFONAMIDE DERIVATIVE COMPOUND.
V.Vetri velana*, S.Murugavela, Damodharan Kannanb, Manickam Bakthadossb, c
a
Department of Physics, Thanthai Periyar Government Institute of Technology,
Vellore-632 002. Tamilnadu, India.
b
Department of Organic Chemistry, University of Madras,
Guindy Campus, Chennai-600025, Tamilnadu, India.
c
Department of Chemistry, Pondicherry University, Pondicherry 605 014, India.
ABSTRACT
The title compound methyl(2E)-2-{[N-(2-formylphenyl)(4-methylbenzene)

sulfonamido] methyl}-3-(4-fluorophenyl) prop-2-enote (MN2F4MS2E)has been
synthesized and single crystals were grown by slow evaporation solution growth
technique at room temperature. X-ray diffraction, FT-IR and NMR spectra of
MN2F4MS2E in the solid phase were recorded and analyzed. In the crystal, molecules
are linked by intermolecular C-HO interactions, generating a two dimensional
supramolecular network along (110). The optimized geometry and vibrational wave
numbers were computed using DFT method. Stability of the molecule arising from hyper
conjugative interactions, charge delocalization has been analyzed using natural bond
orbital (NBO) analysis. The calculated HOMO and LUMO energies confirm that charge
transfer occurs within the molecule. On the basis of the thermodynamic properties of
MN2F4MS2E at different temperature have been calculated, revealing the correlation
between standard heat capacities (C) standard entropies (S) and standard enthalpy
changes (H) and temperatures. DFT calculation of molecular electrostatic potentials
(MEP) was carried out at the B3LYP/6-311G (d,p) level of theory. Mullikan population
analysis on atomic charges is also calculated. In addition DFT global chemical reactivity
descriptors (chemical hardness, total energy, electronic chemical potential and
electrophilicity) are calculated for MN2F4MS2E and used to predict their relative
stability and reactivity. All the calculations were carried out by B3LYP/6-311G (d,p)
method. The antibacterial and anti fungal activity of the compound was also tested against
various pathogens. The molecular docking studies concede that title compound may
exhibit PBP-2X inhibitor activity.
Selvaraj Sankar
NSFMPW
2016
EXPERIMENTAL AND THEORETICAL INVESTIGATIONS ON 3,
5-DIETHYL-2, 6-DI (4-METHOXYPHENYL) - 4-
OXOPIPERIDINIUM CHLORIDE A NEW ORGANIC THIRD
ORDER NONLINEAR OPTICAL MATERIAL
V. Yuvaraja,b,c G. Rajarajand, M. Arockiadossd, S. Savithirid, P. Murugakoothana,*

a
MRDL, PG and Research Department of Physics, Pachaiyappas College,
Chennai-600 030. Tamil Nadu, India
b
PG and Research Department of Physics, Arignar Anna Government Arts College,
Cheyyar, c Research and Development Centre, Bharathiar University,
Coimbatore - 641 046, Tamil Nadu, India
d
Department of Chemistry, Annamalai University, Annamalai Nagar, Chidambaram
608 002.
*Corresponding author E-mail:vyuvarajphysics@gmail.com &
murugakoothan03@yahoo.co.in
ABSTRACT
A new organic single crystal of 3, 5-diethyl- 2, 6-di(4-methoxyphenyl)-4-

oxopiperidinium chloride (DMOC) was synthesized by a slow evaporation technique and
was characterized by single crystal X-ray diffraction and powder X-ray diffraction to
evaluate its structure and crystalline nature. The chemical bonding and the presence of
various functional groups were confirmed by the FT-IR and FT-Raman spectral studies.
The quantum chemical analyses were performed by density functional theory (DFT)
using B3LYP/6-311++G (d,p) basis set. The electronic properties, such as excitation
energies, oscillator strength, wavelengths, HOMO and LUMO energies were evaluated by
time-dependent DFT (TD-DFT) approach. The polarizability and first order
hyperpolarizability of the title molecule were calculated and interpreted. The
hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor
(j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of
carbon, nitrogen and oxygen were calculated using B3LYP/6-311++G (d,p) level theory.
Thermodynamic properties of the title compound were calculated by B3LYP/HF, levels
using 6-311++G (d,p) basis set. The third order nonlinear optical parameters, such as
nonlinear refractive index and nonlinear absorption coefficient were derived by the Z-
scan technique.
Keywords: Single crystal X-ray diffraction, FT-IR, FT-Raman, DFT, HOMOLUMO,

Hyperpolarizability, NBO, Z-scan.
Selvaraj Sankar
NSFMPW
2016
GROWTH AND CHARACTERIZATION STUDIES OF L-

THREONINE SODIUM FLUORIDE (LTSF) A NEW SEMIORGANIC
NLO CRYSTAL.
Allen Mosesa, S.Tamilselvana, Sivavishnub, S.M.Ravi Kumarb
aDepartment of Physics, Govt. Arts College, Cheyyar.

b Department of Physics, Govt. Arts College, Tiruvanamallai.
ABSTRACT
The single crystal growth of nonlinear optical crystal L-Threonine Sodium

Fluoride (LTSF) has been successfully synthesized. The crystal has grown by adopting
the method of growing in a slow evaporation solution using water as solvent at room
temperature. The LTSF crystal has been synthesized by taking equimolar quantity of L-
Threonine and Sodium Fluoride, by mixing them thoroughly using deionized water. The
prepared solution was placed in an undisturbed condition, and it was inspected regularly
over a period of a month.A single crystal has been harvested.The single crystal was
characterized by different techniques finding out its suitability for device fabrications.
The optical studies reveal the transparency of the crystal in the entire visible region. The
grownup crystal was subjected to single crystal XRD diffraction techniqueto examine the
crystal system and unit cell parameters. Powder XRD pattern confirms that there is
change in the basic structure of materials. Functional groups in crystal lattice were
qualitatively identified by FTIR spectrum.Optical behavior of the crystal was identified
by UV-Vis analysis.Thermal property of grown crystal was reported in the TGA/DTA
analyses.Thermal studies revealed that grownup crystal LTSF is thermally stable.Laser
damage threshold and nonlinear optical activity of the grownupcrystal were confirmed by
Q-switched Nd : YAG laser beam.The second harmonic generation (SHG) efficiency of
the LTSF crystal was studied by Kurtz powder method and the efficiency was 2.2 times
greater than that of the pure KDP.When compared with the pure L-Threonine crystal, it
was found that efficiency was two times greater than that of L-threonine.
Selvaraj Sankar
NSFMPW
2016
GROWTH AND CHARACTERIZATION OF THIOUREA
MANGANESE(II)CHLORIDE SINGLE CRYSTAL BY
CONVENTIONAL SLOW EVAPORATION METHOD.
S. Jeeva1, P. Jayaprakash1, P. Krishnan1,2, S.Tamilselvan1 G Mani1,

1
P.G. and Research Department of Physics, Aringer Anna Govt. Arts College, Cheyyar-
604407 affiliated to Thiruvalluvar University, Serkkadu-632004. Vellore, Tamil Nadu,
India.
2
Dept of Physics, St. Joseph's College Of Engineering, Old Mamallapuram Road,
Semmencherry, Chennai 600119, Tamil Nadu, India.
ABSTRACT
The crystal growth is fascinating techniques and ever growing branch in the
field of material science, solid device physics which play a vital role in modern science
technology. Single crystal of thiourea manganese (ii) Chloride (TMC) was synthesized
and successfully grown by slow evaporation technique. Fourier Transforms Infrared (FT-
IR) spectroscopy finger print technique was carryout to identify the presence of functional
chemical groups in the grown crystals. Optical study was used to know the absorptions
spectra of transmittance mode. The variation of dielectric constant were calculated in the
frequency range 20 to 20 KHz and it was found the dielectric constant was increasing
with the frequency at different temperature.
Keywords: Single Crystal, TMC, FT-IR, UV-Vis, Dielectric Studies.
Selvaraj Sankar
NSFMPW
2016
STRUCTURAL AND OPTICAL PROPERTIES OF Al2O3

NANOPARTICLES
G. Suresh, U. Gayatri, I. Baskaran,
Department of physics Arignar Anna Government Arts college cheyyar
ABSTRACT
Alumina(Al2O3) have been synthesized through coprecipitation synthesis

technique. The calcined products were characterized using X-ray diffraction analysis
(XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM)
and thermo-gravimetric analysis (TGA). TG-DTA results reveal the various stages
involved in transition from -phase. The first phase -Al2O3 was presented in the
temperature range from 600C - 875C as deduced from the XRD patterns with cubic
crystal structure, showing high crystallinity. The particle sizes are closely related to -
Al2O3 phase transition.
Keywords: Nano crystalline Al2O3; Phase Transitions; - Al2O3;

Electron Microscopy (TEM and SEM)
Selvaraj Sankar
NSFMPW
2016
STRUCTURAL, OPTICAL AND MAGNETIC PROPERTIES OF

Ti-DOPED LaFeO3 NANOPARTICLES SYNTHESIZED BY
CO-PRECIPITATION METHOD
C Sasikala, G.Suresh,C.Kumaran1 and I.Baskaran*

Department of physics, Aringner Anna Govt. Arts College Cheyyar. 604 407
1
Department of physics, Sri Agilandeshwari College for Woman, Wandavasi.
ABSTRACT
A series of LaFe1xTixO3 (x = 0, 0.2,0.4, 0.6, 0.8) nanoparticles have been
successfully synthesized by Co-precipitation technique. The resultant samples (calcined at
800 C/3hr)are characterized for structural, optical and magnetic properties. The X-ray
diffraction plot reveal that the formation of orthorhombic phases and the average
crystallite size (Dc) is decreasing with a dopant and found to be varying between 9nm-
24.6nm. The morphology is analysed using scanning electron microscope and
transmission electron microscope. Selected area diffraction pattern also confirms the
evolution of orthorhombic phases. Diffuse reflectance spectra are recorded to evaluate the
variation of optical band gap (Eg) upon titaniumdoping into theLaFeO3 system. The
obtained results attributed that Eg values are increasing with dopant altering between 2.05
eV- 2.61 eV.The metal oxide (M-O) stretching vibrations and few functional groups are
detected from infrared spectra. The weak ferromagnetic behavior is observed from
hysteresis loop behavior. Additionally, the large hysteresis loop behaviour induces no
saturation up to 15kOe in Nano particles. Coercivity (Hc) and anisotropy constants
(K1)are eventually decreasing with x value.
Keywords: Crystallite size; Co-precipitation method; Nanoparticles; orthorhombic

phases; Magnetic Properties.
Selvaraj Sankar
NSFMPW
2016
AN ACCIDENTS AVOID SYSTEM FOR BUS PASSENGERS WHILE
TRAVELLING IN FOOT BOARD
G.Sakthi1, M.Sivakumar1, V.Yuvaraj2
1
Department of Physics,Pachiyappas College for men, Kanchipuram - 631501.
2
PG and research Department of Physics, Arignar Anna Government Arts
College,Cheyyar, Tiruvannamalai-604407.
varunsakthi775@gmail.com, & manisivakumar80@gmail.com.
ABSTRACT
The aspiration of this project is to scale down casualties due to foot board
travelling. The prodigious upsurge of industries has led to proliferating populations to
cities. Normally a bus can accommodate only 73 passengers (48 sitting and 25 standing).
On an average, a typical bus uncomfortable accommodates about careless passengers with
many uncontrolled risky travelling on the foot board. About 103 persons died out of 451
fatal accidents involving city buses in Chennai in the year 2015. Around 30 % of the
overall accidents were due to foot board travelling.
Keywords:-Accidence, bus doors, IR beam breaker, Engine Off,etc.
Selvaraj Sankar
NSFMPW
2016
AN ECO- FRIENDLY MOSQUITO TRAP KILLER
N.Pandiyan1, M.Sivakumar1,V.Yuvaraj*
1
Department of Physics,Pachiyappas College for men, Kanchipuram - 631501.
*
Pg and research Department of Physics, Arignar Anna Government Arts
College,Cheyyar, Tiruvannamalai-604407.
Pandiyan56b@gmail.com & Manisivakumar80@gmail.com
ABSTRACT
Mosquitoes are the most important among all arthropod vectors that causes human
disease in the tropical conditions. In order to reduce the mosquito nuisance and risk of
diseases caused by them it is essential to reduce mosquito populations. All In Mosquito
Trap/Killer was placed in three different outdoor locations. Out of total insects trapped,
the percentage of mosquitoes was 36 %, 45 % and 35 % in case of Backyard of animal
house, Backyard of girls hostel, Front part and Fish pond area of pachiyappas college
campus in physics lab.
Keywords: Pachiyappas College, Mosquito, trap, testing results.
Selvaraj Sankar

National Seminar On Functional Materials For Present World (NSFMPW - 2016)

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NATIONAL SEMINAR ON

FUNCTIONAL MATERIALS FOR PRESENT WORLD

7th OCTOBER 2016

SEMINAR HALL (History block)

Dr. S. Nirmaladevi, M.Sc, M.Phil., M.Ed., Ph.D ., P.G.D.H.E., D.C.A.,

I am sure , this national Seminar on Functional materials for present world(NSFMPW)

Date :06-10-2016 S. Nirmala Devi

Dr. A. MURTHY, M.Com., M. Phil., B.Ed., Ph. D.,

Thanks and regards

Dr. E. Marimuthu, M.A., M.Phil., Ph.D.

Date: 06.10.2016 E. MARIMUTHU

It gives me a great pleasure in organizing the National Seminar on Functional materials

Date: 06.10.2016 G. MANI

S.no Content Page. No

THE SPECTROSCOPIC, QUANTUM COMPUTATIONAL AND

GROWTH AND CHARACTERIZATION OF A NEW SEMIORGANIC

SYNTHESIS, SPECTROSCOPIC (FT-IR, FT-RAMAN, NMR, UV-VISIBLE),

GROWTH AND CHARACTERIZATION OF THIOUREA MANGANESE(II)

STRUCTURAL, OPTICAL AND MAGNETIC PROPERTIES OF TI-DOPED

AN ACCIDENTS AVOID SYSTEM FOR BUS PASSENGERS WHILE

THE SPECTROSCOPIC, QUANTUM COMPUTATIONAL AND

R. Shahidhaa, S. Muthub,* M. Rajac, R. Raj Muhamedc, B.Narayanad,

Key words: FTIR, FT-Raman, NCA, NBO, NLO

SPECTROMETRIC IDENTIFICATION OF STRUCTURE OF ISOLATED

Keywords : Boerhaavia Diffusa Extraction, UV , XRD,SEM-EDAX, TEM, FTIR,

SYNTHESIS, GROWTH AND CHARACTERIZATION OF AN

a. PG & Research Department of Physics, Arignar Anna Govt.Arts college,

Keywords : Organometallic, NLO, SHG.

CRYSTAL GROWTH AND CHARACTERISATION OF POTASSIUM

Crystallization from solutions is a process that has great technological importance, as it is

KEYWORDS: Potassium Tetra Borate Tetra Hydrate, XRD, FTIR, UV.

GROWTH AND CHARACTERIZATION OF TRIGLYCINE SULPHATE

S Kumaresana, G Ramesh kumarb, G Pugazhgowrishankara

Triglycine sulphate (TGS) is an important material used in the fabrication of high

Keywords: FT-IR, XRD, Glycine, Sulphuric acid.

SYNTHESIS, GROWTH AND PHYSICOCHEMICAL PROPERTIES OF

S.M. Ravi Kumar1,*, D. Sivavishnu1

INVESTIGATION OF NH4CL DOPED TRIGLYCINE BARIUM

S. Chennakrishnan1, J. Johnson 2, D. Sivavishnu2, S.M. Ravi Kumar2,*

INVESTIGATION ON PHYSICOCHEMICAL PROPERTIES OF PURE

S. Chennakrishnan1, D. Sivavishnu2, R. Srineevasan2, S.M. Ravi Kumar2,*

STUDIES ON STRUCTURAL AND OPTICAL PROPERTIES OF ZRO2

B. Sathyaseelan2,a, E. Manikandan*b, I. Baskaranc, K. Senthilnathand, K. Sivakumare

With the help of microwave-assisted technique, zirconia (ZrO2) nanocrystalline powder

SYNTHESIS, GROWTH AND OPTICAL PROPERTIES OF AN

M. Packiyaraj1, D. Sivavishnu2,, J. Johnson2, R. Srineevasan2, S. M. Ravi Kumar2*,

S. Sudhaa, M. Nageshwari a,P. Sangeetha a, P. Jayaprakasha, C. Rathika thaya kumaria,

a PG & Research Department of physics, Arignar Anna Govt. Arts College,

The nucleation thermodynamics of L-arginine hydrofluoride (LAHF) crystallizing from

K. Arunadevi1, R. Tamilselvi2, D. Sivavishnu 2, R. Srineevasan3, P. Ramadoss*

Keywords: Crystal growth; FTIR; Thermal behavior;

TUNING THE STRUCTURAL, OPTICAL, ELECTRICAL AND

Keywords: Biotemplate; nanorod; X-ray diffraction; optical properties

THE EFFECT OF SUPERSATURATION AND CRYSTAL GROWTH

L-arginine perchlorate C6H4N4O2, HClO4(abbreviated as LAPCl ), semiorganic nonlinear

b = 16.573 , c = 5.083 , and = 90o, = 90 o, = 90 o. In the present study, both classical

to grow good quality single crystals.

CRYSTAL STRUCTURE ANALYSIS OF 6-AMINO-5-(6-FLUORO-3-

Key Words: isoxzole, quinolone, pyrimidine and crystal structure.

CRYSTAL STRUCTURE ANALYSIS OF (2'R,3'R,4'R)-3'-

K. Elumalai1, Nataraj Poomathi2, P. T. Perumal2, K. Sakthi Murugesan1*

Key Words: oxoindoline, pyrrolidine and crystal structure.

SPECTROSCOPIC (FT-IR, FT-RAMAN) STUDY, FIRST ORDER