e tien cho viec theo doi va thao tac, tam thi qui c nh sau: Click chuot: click chuot

trai mot lan, double click: click lien tiep chuot trai hai lan, click phai: click chuot phai mot lan A. Gii thieu: ChemDraw Ultra la phan mem viet va x ly cong thc cac chat hoa hoc tng oi manh, la mot phan trong bo CS ChemOffice cua Cambridge Soft, gom: + ChemDraw: chng trnh viet cong thc hoa hoc tren mat phang (cong thc 2D) tng oi hoan chnh vi nhieu cong cu tien dung. + Chem3D: chng trnh chuyen cong thc phang thanh cong thc cau tao lap the trong khong gian 3 chieu (cong thc 3D) + ChemFinder: chng trnh tm kiem thong tin ve cac chat hoa hoc va phan ng hoa hoc. + ChemInfo: chng trnh lu tr cac thong tin co lien quan en cac chat hoa hoc va phng trnh phan ng hoa hoc c cap san hoac t tao. B. Cai at Bc 1. Double click vao bieu tng cai at, khi o xuat hien ca so au tien e bat tien hanh

Bc 2. Chon Next e tiep tuc

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Bc 3. Chon Accept ther terms in the license agreement

Bc 4. ien vao ban ang ky theo mau ay la phan mem ban co ban quyen, v vay e s dung hp phap, hay ang k mua ban quyen tai www.cambridgesoft.com. Vi kha nang tai chnh khong cho phep va ch s dung cho muc ch giao duc, co the s dung: So Serial number: 7654321 Registration: VLPG- CG5O-5K22-VKVK-RF

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Chu y: Can phai nhap ay u Serial number va Registration roi mi nhan Next, neu khong khi Back lai e nhap chng trnh se khong chap nhan. Khi o phai tien hanh cai at t au Bc 5. Chon Next e tiep tuc

Bc 6. Chon Install
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Bc 7. Chng trnh se c cai at vao may

Bc 8. Nhan Finish e ket thuc qua trnh cai at

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B. Khi ong chng trnh: Chon Start \ Program \ ChemOffice 2004 \ ChemDraw Ultra 8.0

Thanh tiu

Thanh Menu lnh

Thanh cng c

Thanh trt dc

Man hnh lam viec cua chng trnh se xuat hien

Mn hnh soan tho

Thanh trt ngang

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- Sau khi cai at, chng trnh cung se t ong add them thanh cong cu vao ca so cua chng trnh Microsoft Word nh the nay:

C. S dung I. Gii thieu cac thanh cong cu: - Sau khi cai at ChemDraw Ultra va chay chng trnh nay, se xuat hien man hnh vi menu va cac cong cu chnh nh sau:

- Bang cong cu chnh cha nhng cong cu lien ket di ay: Solid bond: Lien ket (vach lien tuc) Multibond: Lien ket oi Dashed bond: Lien ket (vach t oan) Hashed bond: Lien ket khong xac nh Hashed wedge bond: Lien ket co hng Bold wedge bond: Lien ket am pha trc Hollow wedge bond: Lien ket am (pha sau)
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Hollow wedge bond: Lien ket co hng, trong Dative bond: Lien ket cho nhan Wavy bond: Lien ket khong xac nh (co dang song) Lasso: Chon tuy y tng phan hoac toan bo phan t e copy Structure Perspective: Xoay phoi canh cau truc phan t ( nhng goc nhn khac nhau) Marquee: Chon vung Eraser: Cong cu xoa Text: Go van ban hoac k hieu nguyen to Pen: Cong cu ve ng cong tuy y Arrow: Ve mui ten trong phng trnh hoa hoc Orbital: Ve Orbital Drawing Element: Cong cu ve, dung e ve nhng hnh sau:

Brackets: Ve dau ngoac vuong Chemical symbols: Nhng ky hieu dung trong hoa hoc. Templates: Cac mau (cong thc) - Click chuot vao muc Templates khi ban can dung en cac mau sau ay: Aromatics (cac vong thm), Bicyclics (cac vong xiclo 3, 4,5,), Clipware (cac mau bnh cau, ong nghiem,)

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Mau Aromatics

Mau Bicyclics

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Mau Clipsware phan 1

Mau Clipsware phan 2 II. Cach s dung cac cong cu trong ChemDraw: Lu y: ChemDraw Ultra cho phep khi go ten theo IUPAC (hoac mot so ten thong thng) cua mot chat, chng trnh se x ly va chuyen ngay thanh cong thc cau tao phang Cong thc cau tao phang viet trong ChemDraw Ultra co the chuyen thanh cong thc cau tao lap the trong CS Chem 3D vi nhieu tnh nang hn so vi ISI/Draw, ACD 3D Viewer va ChemWindows.
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V du: Viet cong thc cau tao cua Methane (CH4) B1. Chon menu Edit/ Insert Name as Structure B2. Xuat hien ca so Insert Structure, go vao khung hop thoai ten IUPAC hoac ten thng cua hoa chat. Trong trng hp nay, neu ban go metan th chng trnh khong hieu ma nen dung methane. B3. Chng trnh se hien th cong thc cau tao phang cua hp chat. Ban cung co the chuyen thanh mo hnh phan t 3D trong Chem 3D (xem hng dan phan sau).
H H C H H

1. Cach ve lien ket trong phan t: Ban co the s dung bang MultiBond e tao ra nhng lien ket a di ay:

- Lien ket oi: co 3 cach e ve mot lien ket oi: + Dung cong cu Double bond + Click chuot them 1 lan len lien ket n + Click chuot phai (right click) len lien ket n roi chon Double roi Plain trong bang sau:

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- Lien ket ba, bon: e ve mot lien ket ba, lien ket bon, ban click chuot them 1 lan len lien ket oi, ba, hoac lam tng t nh cach 3 tren roi chon Triple hay Quadruple. - Lien ket co hng va lien ket cho nhan:

- e ve lien ket cho nhan hoac lien ket co hng, ban click chuot vao lien ket tng ng. e thay oi chieu cua lien ket, ban click chuot vao gia lien ket, chieu cua lien ket se thay oi. - Ve vong cyclo hexan: + Click chuot vao cong cu ve vong tng ng (v du vong 6) + Click chuot 1 lan len vung ve, vong se xuat hien hoac click chuot ong thi re chuot t tren xuong di nh sau:

- Khi ban di chuyen chuot trong vong va ve, o vuong mau xanh bao hieu rang o la cacbon so 1, lien ket bat au t C1 la lien ket th nhat.
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- Sau khi ve 1 vong, ban click chuot tiep len 1 lien ket cua vong th 1 vong khac co chung canh se c tao ra (dung en khi ban muon ve vong naphtalen)

decahydronaphthalene - Sau khi ve 1 vong, neu click chuot tiep len 1 nguyen t cua vong th 1 vong khac co chung nguyen t o se c tao ra (dung en khi ban muon ve vong xoan)

- Muon tao phan t C6H11CH3 th sau khi ve vong 6, ban chuyen sang che o ve lien ket n roi click chuot vao cacbon so 1.

methylcyclohexane - Ve vong benzene: lam tng t nhng chon cong cu ve la Benzene Rings hoac lan lt ve 6 canh cua vong nh the nay:

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2. Thc hanh V du 1: Ve phan t 2,4,6-tribromphenol

OH Br Br

Br

* Bc 1: Ve vong benzen - Click chuot vao bieu tng vong benzen tren thanh cong cu (khi o

bieu tng se b chm xuong so vi ban au), sau o a con tro ra ngoai man hnh soan thao, click chuot vao v tr can ve

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* Bc 2: Ve lien ket n - Click chuot vao bieu tng lien ket n sau o a con tro vao v tr can lien ket (thay xuat hien mot o vuong nho bao quanh v tr can lien

ket)

va click chuot

Chu y: Khi a tro vao v tr can lien ket, neu cha thay xuat hien o vuong ma van click chuot, chng trnh se hieu rang ay la 2 oi tng hoan toan rieng biet * Bc 3: Ve nguyen t hoac nhom nguyen t - Click chuot vao bieu tng text sau o a con tro vao v tr can lien

ket va click chuot, go vao ten nguyen t hoac nhom nguyen t (can chu y en ch hoa va ch thng).

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Muon copy sang WORD hoac POWER POINT ta thc hien theo cac bc sau: Click chuot vao mot trong hai bieu tng tren thanh cong cu e la chon phan t. Sau khi chon phan t can copy, vao menu Edit chon len coppy hoac s dung to hp phm Ctrl + C M chng trnh WORD, at con tro vao v tr can dan tren man hnh soan thao, sau o vao menu Edit chon lenh Paste hoac nhan ong thi to hp phm Ctrl+ V V du 2: Ve phan t Stiren
HC CH2

Bc 1: Ve vong benzen (nh v du 1) Bc 2: Ve lien ket n (nh v du 1) Bc 3: Ve nhom nguyen t CH-ch hoa, khong dung ch thng (nh v du 1)

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Bc 4: Ve lien ket oi Click chuot vao bieu tng lien ket oi tren thanh cong cu , khi o chng trnh se t ong bao loi hoa tr (nhom nguyen t CH c bao quanh bi mot hnh vuong mau o). a con tro vao v tr can lien ket va ve lien ket oi Bc 5: Ve nhom nguyen t CH2

D. Ve hoac chuyen cong thc dang 2D sang 3D 1. Khi ong chng trnh:
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T man hnh Desktop, chon Start\Program\ChemOffice 2004\Chem3D Ultra 8.0

Neu xuat hien hop thoai Chem 3D to chem 3D 8.0! la chon chc nang Enable hardware acceleration, and make this default settings roi click chuot chon vao o I have read. Please dont show me this again e khong hien th thong bao trong cac khi ong tiep theo, sau o click OK e bat au.

2. Man hnh lam viec cua chng trnh

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3. Thc hanh a) Ve nhng cong thc n gian, VD: Phan t C2H4 Cach 1: Click chuot vao bieu tng sau o a ra ngoai man hnh, en v tr can ve va click chuot, se xuat hien mot khung mau trang cho phep nhap k t t ban phm

- Go C2H4 t ban phm sau o nhan Enter, chng trnh se hien th phan t dang que (mac nh)

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- e xem phan t cac goc nhn khac nhau (phoi canh), click chuot vao bieu tng tren thanh cong cu, sau o a con tro ra ngoai man hnh tai v tr co phan t nhan gi chuot trai va di chuot. - e xem phan t dang cac nh dang khac chon che o hien th tren thanh cong cu, v du: dang cau va que (Ball & Stick)

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Cach 2: Chon bieu tng lien ket oi tren thanh cong cu sau o a ra ngoai man hnh, gi va di chuot trai. b) Vi nhng phan t phc tap, thc hien theo cac bc Bc 1: Dung chng trnh ChemDraw Ultra 8.0 e ve cong thc dang 2D

Bc 2: Copy phan t va ve t ChemDraw va Paste vao Chem 3D e hien th phan t dang 3D

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Gii thieu ChemOffice Ultra Ultra 2008 (version 11.0)

ChemOffice Ultra Ultra 2008 (version 11.0) ChemOffice Ultra 2008 (version 11.0) la bo tien ch hoa hoc va sinh hoc tuyet nh c thiet ke e ap ng nhng nhu cau cua cac nha hoa hoc. ChemOffice Ultra cho phep cac nha nghien cu theo doi cong viec hieu qua, hieu sau hn cac cong trnh, cac cau truc hoa hoc tng quan, va cho hoan thanh cac ban bao cao chuyen nghiep va hieu qua hn bao gi het. ChemOffice 11.0 la bo phan mem manh me, bao gom ChemDraw, Chem3D, ChemFinder va ChemACX cho cac nha hoa hoc; BioOffice, BioAssay, BioViz, va BioDraw cho cac nha sinh hoc; Inventory, E-Notebook va The Merck Index cho cac nha nghien cu khoa hoc. ChemOffice va BioOffice tng thch vi moi Windows. Bo phan mem hoa hoc tuyet vi bao gom ChemBioDraw Ultra 11.0, MestReC Std, ChemScript Pro 11.0, ChemBio3D Ultra 11.0, giao dien Chem3D cho ti Schrdingers Jaguar va Gaussian, GAMESS Pro 11.0, ChemFinder Ultra 11.0, ENotebook Ultra 11.0, ChemDraw/Excel va CombiChem/Excel, cac ieu khien va plugin ActiveX Pro cho ChemDraw va Chem3D, cung nh c s d lieu ChemINDEX (Index, RXN, NCI & AIDS) va mot ang k 1 nam dch vu ePub. ChemOffice Ultra bo sung cac giao dien ChemFinder Ultra, CombiChem/Excel, Chem3D cho Schrdingers Jaguar va Gaussian, GAMESS, va mot nam ang k dch vu ePub vao bo phan mem ChemOffice Pro 2008.

ChemBioDraw Ultra 11.0 Tieu chuan khong the thieu cho cac bc ve hoa hoc va sinh hoc, gom cac proton NMR vi cac anh dau va phan chia nh, cac cong cu amino acid va chuoi ADN, cong cu ve ban TLC, Struct=Name, va cong cu phan tch can bang hoa hoc. Ket noi tc tiep en c s d lieu Tien hanh tra cu c s d lieu bang cong cu Database Gateway HotLink. Cac ket qua tm kiem bao gom lien ket en cac nguon thong tin trong c s d lieu, cac thuoc tnh cau truc, ten goi va t ong ngha cua cac k hieu hoa hoc nh so nhan dang ACX va cac thong so CAS. ChemBio3D Ultra 11.0 Trnh dien cac mo hnh protein nh cao, o hoa Open GL va cac knh
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lap the. Cac mo hnh phan t va cac tnh toan ban kinh nghiem vi giao dien lien ket MOPAC, Jaguar, GAMESS va Gaussian. Bao gom lien ket trc tiep e xem cac cac mo hnh 2D trc tiep trong moi trng 3D. MestReC Std Cung cap cac trang thiet b nh cao cho viec x l d lieu, ve o th va phan tch d lieu NMR (2D) o phan giai cao, ket hp vi giao dien o hoa than thien va t ong e kham pha toan bo sc manh va s linh hoat cua nen Windows. ChemFinder Ultra 11.0 Lu tr, tm kiem va phan tch cac so lieu khoa hoc lien quan ben trong c s d lieu noi bo co cau truc hay qua giao dien lien ket en cac d lieu khoa hoc chia se. E-Notebook Ultra 11.0 Ghi nhan cac thiet lap trong phong th nghiem thong qua ChemDraw, Microsoft Word, Excel, PowerPoint va phan mem quang pho. Tm kiem theo cau truc va van ban, va duyet qua cac dau vet hoan toan trc quan. CombiChem/Excel Pro 11.0 Xay dng cac th vien lien ket trong Microsoft Excel s dung cac trnh xuc tac tr giup c chon bi ChemFinder. ChemBioViz Pro 11.0 Tng quan gia cac so lieu ve hoat ong hoa hoc va sinh hoc, tao cac bieu tng tng trng o hoa cua cac c s d lieu ChemFinder nham xac nh chieu hng va s tng quan gia cac so lieu, tnh toan so lieu thong ke chi tiet va bieu dien len o th. ChemDraw/Excel Pro 11.0 Cung cap cac bang so lieu hoa hoc vi cac cau truc va tm kiem cac cau truc hoa hoc trong tai lieu, th muc hay o a. ChemDraw ActiveX/Plugin Pro 11.0 Truy van c s d lieu trc tuyen, xem va in cac mo hnh trc tuyen. Bo cai at nay t ong cai cac plugin va cac ieu khien ActiveX can thiet cho trnh duyet web. Bao gom ca chc nang in an va lu tr. ChemNMR Pro 11.0 D oan cac quang pho NMR cua proton carbon-13 t cac mo hnh ChemDraw. o dch chuyen hoa hoc va c che phan li c hien th ro rang va lien ket trc tiep en cac mo hnh oi vi ca proton va cac d oan quang pho NMR cua carbon-13. Struct=Name Pro 11.0 Cung cap ten nhieu loai hp chat, bao gom cac hat muoi va cac hp chat dan ien, cac mo hnh oi xng hoan hao, nhieu loai hp chat hu c va vo c cung nhieu th khac. ChemScript Pro 11.0 M rong ngon ng lap trnh Python va nhieu thuat toan hoa hoc thong minh cua CambridgeSoft bao gom trong cac san pham, ong thi em lai cho ngi dung di dang mot oan ma mo hnh mau de chen vao ngon ng lap trnh. ChemScript cho phep m rong cac qui c hoa hoc rieng va ap dung cac qui c nay tren hang loat d lieu.
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Gamess Pro 11.0 GAMESS la ng dung cho hoa hoc lng t phan t c ban. GAMESS co kha nang tnh toan cac ham so song SCF t cac ham RHF, ROHF, UHF, GVB, va MCSCF. Sa oi moi tng quan gia cac ham so song SCF bao gom tng tac ieu chnh, thuyet hon mang bac hai, va cac phng thc bo cap (Coupled-Cluster), cung nh thuyet tnh xap x ham phan bo. Databases C s d lieu hoa hoc khoa hoc tham khao co chc nang tm kiem, bao gom 1 nam ang k vi cac c s d lieu Ashgate va ChemINDEX.

Yeu cau he thong : Windows Windows 2000, XP, Vista (32-bit); Excel add-ins can co MS Excel 2000, 2003, cho XP Dch t website: www.cambridgesoft.com

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