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MC LC

1. 1. PHN M U.....................................................................................................
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1.1.1. Tn ti...............................................................................................................
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1.1.2. L do chn ti....................................................................................................
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1.1.3. Mc ch nghin cu..............................................................................................
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1.1.4. Nhim v nghin cu.............................................................................................
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1.1.5. i tng nghin cu............................................................................................
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1.1.6. Phng php nghin cu........................................................................................
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1.2. HNG DN CI T PHN MM...................................................................
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1.3. NI DUNG...............................................................................................................
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1.3.1. Ca s ng dng....................................................................................................
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1.3.2. Thanh menu, cng c v mt s thao tc c bn....................................................
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1.3.2.1. Cc menu, cng c trong khung Structure..........................................................
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a, Cc menu trong khung Structure
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b, Cc cng c trong khung Structure

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1.3.2.2. Cc menu, cng c trong khung Draw................................................................
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a, Cc menu trong khung Draw
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b, Cc cng c trong khung Draw
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1.4. NG DNG V MT S BI TP P DNG....................................................
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1.4.1. Vit phng trnh phn ng...................................................................................
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1.4.2. V cng thc cu to..............................................................................................
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1.4.3. Chuyn t dng cng thc cu to phng sang dng 3D........................................
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1.4.4. V dng c th nghim...........................................................................................
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1.4.5. Gi tn cht theo IUPAC........................................................................................
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TI LIU THAM KHO................................................................................................
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1. 1. PHN M U
1.1.1. Tn ti
HNG DN S DNG PHN MM ACD CHEMSKETCH
1.1.2. L do chn ti
Khoa hc Ha hc vn l mt khoa hc thc nghim. Ngy nay, Ha hc ngy
cng c tin hc ha mt cch su rng, trit . Tin hc gip m t cc qu trnh
thc nghim ca ha hc tr nn d dng, cng nh cung cp nhng cng c
nghin cu su hn v c s l thuyt trong ha hc.
Trong nhim v ging dy ha hc, nghin cu ha hc cng nh trnh by cc
cng trnh nghin cu trong ha hc rt cn cc phn mm minh ha, tr gip cho vic
son tho. Vi s pht trin ca cng ngh thng tin, ngy nay c rt nhiu phn mm
phc v cho cc nhu cu trn, ni bt l phn mm CS Chembio office ca
Cambridgesoft Corp. Tuy nhin y l phn mm c bn quyn, vi gi thnh cao, i
hi cu hnh my tnh tng i. Ngoi ra cn c mt s phn mm min ph khc
cng c th p ng cc yu cu trong vic minh ha v son tho cc cng thc ha
hc nh:
- Isis draw
- Chemsketch
....
Trong ti ny, s tp trung tm hiu cc tnh nng ca phn mm ACD
chemsketch v mt s tnh nng m rng trong ACD Labs gip cho vic s dng
phn mm.
1.1.3. Mc ch nghin cu
Biu din cc cng thc, cu trc ca cc cht ha hc phc v cho vic son
tho v minh ha trong ging dy v nghin cu ha hc.
1.1.4. Nhim v nghin cu
Trnh by cc tnh nng c bn ca phn mm, khai thc ng dng trong vic
son tho, minh ha cc cht dng 2D v 3D.

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1.1.5. i tng nghin cu


Phn mm ACD chemsketch 12
1.1.6. Phng php nghin cu
Tham kho cc sch chuyn dng v hng dn s dng ca nh sn xut.

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1.2. HNG DN CI T PHN MM


ACD Chemsketch l mt gi chng trnh tch hp vit cu trc ha hc,
phng trhn phn ng, s phn ng v thit k cc bo co cng nh cc trnh din
c lien quan n ha hc. ACD chemsketch khng ch cho php v cu rtu1c ha hc
m c th tnh ton mt s tnh cht ca chng. Ngoi ra, ACD Dictionary vi khong
48000 tn h thng v khng h thng ca cc hp cht ha hc v sinh hc thng
gp.
Ti phn mm ti a ch: http://www.acdlabs.com (phin bn ACD chemsketch
12 c dung lng 38,9MB ch gm mt file *.exe duy nht)
Sau khi ti b ci v, click vo file ci t (dng *.exe) bt u:

Chn Next

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Sau khi mt vi giy load b ci n hin ra bng di. Thao tc nh hnh.

Bng ty chn hin ra. Nu khng mun ty chn g th c nguyn.


Phn Browse l chn ni ci. Cui cng Next.

C th t tn cho group trong phn Program files.


C th to shortcut trn desktop nu thch phn .

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Next

Tip tc Next nu mun tch hp mt s phn mm tng t.

Nhp Install .

Ch vi giy.

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Sau khi ci xong, s gm cc phn nh: Chemsketch; Chem Basic, 3D viewer;


CHNMR.

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1.3. NI DUNG
1.3.1. Ca s ng dng
Trc ht, bt u s dng phn mm chng ta vo start/All
Program/ACDLABS 12.0/ChemSketch (y l khung lm vic chnh):

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Mun b bng thng bo v sau th b chn: show tips at startup


Sau , ta c mn lm vic ca chng trnh:
C hai khung lm vic khc nhau ca phn mm l:
- Structure: v, thit k, xy dng cc cng thc phn t, cu trc vi nhiu lin kt,
cu trc cho sn.
- Draw: t v vi nhng cng c ha nh hnh vung, trn,
Hai khung chng trnh c th chuyn i qua li bng phm SPACE BAR hoc
nhp chut vo

chuyn i.

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Mn hnh lm vic ca chng trnh khung Structure:

Thanh dc tri: thanh


cng c nguyn t
(Atom toolbar)

Thanh dc phi: thanh


cng c nghin cu
(References toolbar)

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Thanh ngang: Thanh cu trc


(structure toolbar)

Mn hnh lm vic ca chng trnh khung draw:

Thanh cng c chnh sa


(Edit toolbar)
Thanh cng c chung
(General toolbar)
Thanh cng c v
(Draw toolbar)

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1.3.2. Thanh menu, cng c v mt s thao tc c bn


1.3.2.1. Cc menu, cng c trong khung Structure
a, Cc menu trong khung Structure

Cc Menu khc : gm cc chc nng m rng cc tin ch khc


Menu Documents
Menu Options: Gm cc chc nng ty chnh di, rng lin kt ; mu sc,
ch hin th
Menu Templates: Gm cc chc nng biu th cc mu cng thc v gc sn c, bng
tun hon...
Menu Tools: Gm cc chc nng ci t cc thuc tnh cho v cng thc, nh s C, biu
th hoc thu gn s nguyn t H....
Menu Pages: Gm cc chc nng New, insert, rename, color, header - footer...
Menu Edit: Gm cc chc nng Undo - redo, copy,paste, delete...
Menu File: Gm cc chc nng open, save, page set up, exit...

b, Cc cng c trong khung Structure


Chc nng ch yu ca thanh cng c nguyn t (Atoms toolbar) l v, chnh
sa cc k hiu nguyn t trong bng h thng tun hon vi s oxi ha cao nht hoc

Bng tun hon, cho php la chn nguyn t cn thit

V, chnh sa cc nguyn t

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hp cht m nguyn t la chn c s oxi ha cao nht.

Thanh cng c cu trc (Structure toolbar) ch yu th hin cc cch v cc lin


kt, gc xoay, du, cn bng, tnh ton trong cng thc cu to hoc phn ng ha hc.

Mt s tin ch khc
Cc cng c xoay v nh hng cu trc
V du ngoc polime
Cc cng c vit phng trnh phn ng
V thm nhnh t ng
V ng cong nh hng lin kt
V lin kt khng gian khng nh hng
V lin kt c hng
V lin kt nh hng trong khng gian
Cc ch v
Cc cng c la chn

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i vi, thanh cng c tra cu (References toolbar) mang n mt th vin cc


gc hay cc cng thc tiu biu c thit k sn trong my. Ch cn la chn

La chn thm cc mu cng thc v gc

Cc mu cng thc v gc thng gp

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chng cho mc ch v ca bn.

1.3.2.2. Cc menu, cng c trong khung Draw


a, Cc menu trong khung Draw
Cc Menu trong khung Draw cng tng t khung Structure, y c thm hai
Menu khc l: Tools v Object
b, Cc cng c trong khung Draw
Thanh cng c v (Draw toolbar) c cha nhiu tnh nng h tr cho vic v
nhng hnh n gin v c bn nh vung, trn, hnh ch nht, mi tn v nh ch
vo trong vn bn

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cc cng c v cc i tng nh: ng thng, cung trn, ng


ziczac, hnh vung, trn, ch nht, vit ch, ghi ch,

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Nhng lnh quen thuc nh sao chp, m vn bn, sao lu vn bn, xa c th


hin trn thanh cng c chung (General toolbar).

Cc cng c sao chp, m vn bn, sao lu vn bn, xa

Cc tnh nng trn thanh cng c chnh sa (Edit) cho php vic xoay i tng
nm ngang, thng ng, cn chnh i tng pha trn, pha di, gia, bn tri bn

Cc cng c dch chuyn im mt, xoay hnh, cn chnh hnh

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phi.

1.4. NG DNG V MT S BI TP P DNG


1.4.1. Vit phng trnh phn ng:
S dng cc cng c:

vit cc phng trnh phn ng.

V d 1: Vit phn ng khi cho Nhm tc dng vi Clo:


1. S dng cng c

vit cng thc ca nhm (ch , ban u phn mm hin

th dng Al3+, ta tip tc s dng cng c


2. S dng cng c
3. S dng cng c

chuyn thnh Al)

vit du +
vit cng thc ca Clo
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4. S dng cng c

vit du mi tn

5. S dng cng c

vit thm cc iu kin phn ng nh nhit , xc tc...

6. S dng cng c

vit cng thc ca nhm clorua

7. vit cc h cn bng, S dng cng c

nhp vo cht cn cn bng, in

thm h s.
8. Dng cc cng c

cn chnh v tr cc cht

9. Phng trnh phn ng c dng:

2Al

3Cl 2

to

2AlCl 3

V d 2: Vit phn ng khi t metan:


S dng cc cng c tng t v d 1, ta c phng trnh phn ng:
CH4

2O 2

to

CO2

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2H2O

1.4.2. V cng thc cu to


1. khung lm vic
2. S dng cc cng c

chn dng mch cacbon .

3. S dng cc cng c thanh Atom toolbar chn cc nguyn t thch hp.


V d 1: VCng thc cu to: 2-metyl buta-1,3-dien
S dng cng c

, v ch v

(normal) nhp chut ta c CH4,

dng chut nhp vo cng thc CH4, r chut theo hng thch hp ta c CH3CH3,
tip tc vit c mch cacbon nh sau:
H3C

CH

CH2

CH3

CH3

Nhp chut vo cc lin kt n cn thit chuyn thnh lin kt i, ta c:


H2C

CH

CH2

CH3

Ch :
- Mc nh ca chng trnh khi v, s khng hin ln s C, H gia mch
cacbon. Mun hin th ta s dng t hp phm: Alt + Shift + S hin bng Properties
Tab, trong mc Show cacbon, ta chn v Set default.
- Mun ty chnh hng ca cc nhm nguyn t v lin kt i, dng cng c

O
C

V d 2: V Cng thc cu to :
1. Dng
2. Dng

Cl

v vng benzen (nu cn xoay cng thc th s dng cng c


,

v cc lin kt .

3. Ta c cng thc cu to:


O
C
Cl

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V d 3: Cng thc ny biu th Br c th thay th vo bt k mt trong 5 nguyn t C


ca cng thc toluen (methylbenzene).

Cc bc thc hin nh sau:

1. La chn nguyn t C trn thanh cng c nguyn t, nhy vo v tr m bn mun


gc CH3- nh vo. (2-3)

2. Chn ton b cng thc cu to ca toluen. Chn tnh nng

hp thoi define

Markush Mass diffe xut hin.

Ch : Rt nhiu cng thc phc tp s c tm thy trong phn Template


trong thanh menu pha trn, trong c hai phn Structure v Draw.

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1.4.3. Chuyn t dng cng thc cu to phng sang dng 3D


Sau khi v xong cng thc cu to, c th chuyn sang cng thc dng 3D
bng cch:
1. M 3D viewer nh sau: hoc dng cng c

2. Chn cng thc cn chuyn sang dng 3D 1-Chemsketch nhp vo 2-Copy to


3D ta c cng thc 3D.
O
C

V d: chuyn cng thc

Cl

sang dng 3D:

1. M 3D viewer (dng cng c


2. Copy to 3D, ta c cu trc c dng nh sau:

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Ch :
- C th ty chnh cc dng cng thc 3D bng cc cng c trn thanh ngang:

- S dng cc cng c

quay.

- Lu file di nhiu dng:

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1.4.4. V dng c th nghim


Vo Menu templates/Templates window/ Lab kit s cho mt s mu ca mt s
dng c th nghim thng gp

V d: V th nghim : un hi lu

1. Chn cng c

v n cn

2. Chn cng c

v bnh cu

3. Chn cng c

v ng sinh hn
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4. Chn cng c

v dy dn nc cho ng sinh hn

5. Hnh th nghim:

Ch : C th tm nhiu templates th nghim c sn bng cch:

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1.4.5. Gi tn cht theo IUPAC


1. Chn cng thc ca cht cn gi tn
2. S dng cng c

(Generate name for structure) gi tn cht


O
C
Cl ,

V d 1: Gi tn

bng cch trn, ta c tn gi: benzoyl chloride

V d 2: Gi tn Vitamin B2:
HO
HO

HO

HO

H3C

H3C

O
NH

O
Ta c tn gi theo IUPAC:
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione
Trong phn mm, cn rt nhiu tin ch khc m ngi dng c th khai thc.

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TI LIU THAM KHO


1. Chng trnh Help ca phn mm
2. Nguyn Trng Th (2007). ng dng tin hc trong ging dy ha hc, NXB Gio
dc, TPHCM, Vit Nam.
3. School@net, Hng dn s dng Chemsketch.

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