Thuc Hanh Hoa Tinh Toan

MC LC Danh mc cc hnh.......................................................... Error! Bookmark not defined. Bi 1: Lm quen vi chemdraw, xy dng cng thc ha hc dng 2D v 3D ..................
5 Bi 2: Thit k h phn ng bng chemdraw .................................................................. 10 Bi 3: Lm vic vi cu trc..........35 Bi 4: Lm quen vi Hyperchem, xy dng cng thc ha hc dng 2D v 3D ............... 43 Bi 5: Kho st tnh cht quang ph ca h mu azo ....................................................... 48 Bi 6 ............................................................................................................................... 64 TI LIU THAM KHO............................................................................................. 30
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Bi thc hnh ng dng tin hc trong ha hc Bi 1 Lm quen vi chemdraw v Xy dng cc cng thc ha hc dng 2D v 3D Phn 1: Lm quen vi chemdraw 9.0 pro. Ci t b phn mm chemdraw 9.0 pro vo my tnh. Kho st cc thnh phn c bn ca chemdraw 9.0 pro thng qua giao din ca chemdraw.
Hnh 1: Toolbar chnh ca hyperchem Sinh vin tham kho v ghi nhn li cc lnh, chc nng v cc phm tc ca cc trnh n c trn cc menu: Menu Tn ting Anh File Edit View Object Structure Text Curves Color Online Window Help Sinh vin tham kho v ghi nhn li cc lnh, chc nng v cc phm tc ca cc trnh n c trn Toolbars: Tn ting Vit Chc nng chnh Phm tc Ghi ch thm
Hnh 2: Toolbar chnh ca hyperchem dng tri Cng c Tn ting Anh Tn ting Vit Chc nng chnh Phm tc
Ghi ch thm
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Bi thc hnh ng dng tin hc trong ha hc
Phn 2: Lm quen vi c s d liu ca chemdraw 9.0 pro. Khi ng vo window ca chem draw Ultra 9.0 Dng menu File, chn Open m th vin c sn:
Hnh 3: Giao din ca menu Open trong chemdraw 9.0 Chn mt th vin c sn nh sau:
Hnh 4: Giao din ca menu Look in trong chemdraw 9.0 Dng chut chn ln lc cc th vin vo click vo mn hnh son tho xem kt qu cho b th vin Aromatics. Sinh vin tip tc kho st cc b th vin khc c sn nh sau:
Hinh 5: B th vin c sn ca chemdraw Phn 3: Lm quen vi c s d liu ca chemdraw 9.0 pro v chuyn chng sang dng 3D bng chem 3D Ultra 9.0. Dng chut chn ln lc cc th vin vo click vo mn hnh son tho xem kt qu cho b th vin Aromatics v chn vng Benzen.
Hinh 6: Giao din khi chn b th vin aromatics Vo Programs chn chemoffice 2005 m window ca chem 3D ultra pro nh sau:
Hinh 7: Giao din khi m chemdraw 3D Ultra. Click chn vng benzen v paste vo chem 3D, lc mn hnh chem 3D nh sau:
Hinh 8: Giao din khi m th vin benzen trong chemdraw 3D Ultra. S dng menu View chn lnh model display mode thay i dng biu din khc nhau cho benzen nh sau:
Hinh 9: Giao din khi m th vin benzen vi cc kiu trnh by khc nhau trong chemdraw 3D Ultra. Sinh vin tip tc lp li cc k nng trn i vi mt s cht khc nhau trong cc b th vin khc vit bi bo co. Bi bo cc c hon thnh vo cui bu i thc hnh v np cho gio vin.
Bi thc hnh ng dng tin hc trong ha hc Bi 2 Thit k h phn ng bng chemdraw Trong bi thc hnh ny, sinh vin v cc cng thc ha hc t n gin n phc tp v t v s phn ng c th. Sinh vin tin hnh trong 2 bui. Phn 1: Lm quen vi cc cng c ca chemdraw 9.0 pro v cng thc ha hc 1.1 To mt ti liu ca chemdraw. Sinh vin khi ng vo window ca chemdraw vo menu File to mt ti liu mi nh sau: Bt u ChemDraw. Trnh n File, chn new.document
Hnh 10: Giao din lm vic ca chemdraw T trnh n file, chn save as. Chn tn file: hoa hoc 1.cdx. trong hp file name. La chn mt ni lu gi h s hoa hoc 1.cdx Chn save
Hnh 11: Ca s save in ca phin lm vic 1.2 V cng thc ha hc n gin. Sinh vin dng cc cng c trn Toolbar:
Hnh 12: Thanh cng c thit k di ng ca chemdraw V cng thc ha hc ca vng benzen vi mn hnh lm vic ca file: hoa hoc 1.cdx. Sau save li nh dng sau: hoa hoc 1.cdx hoa hoc 1.png.
Chuyn cng thc m i v xong qua 3D v lu li vi file name: hoa hoc 3D 1.c3xml, dng trnh n View v dng lnh model display mode thay i model display v save cho tng kiu. Sinh vin lm li cc k nng trn vi cc cng thc ha hc sau: n-butanol 1. Tert-butyl bromua. 1,3-butadien. Cyclo hexanol. 8
Bi thc hnh ng dng tin hc trong ha hc - Glycerin. - ng gluco. - caroten (vitamin A). - Aspirin Mi cht save vo mt th mc ring vi tn th mc l tn ca cht . Phn 2: Thit k s phn ng. Sinh vin dng cc k nng trn xy dng hai th mc cha 2 h phn ng nh sau: H 1: V cng thc thuc nhu m sau:
X N SO3H N N HO3S SO3H OH HN N N Cl
Kt qu v thu c khi chuyn qua 3D, save li vi tn file l: hoa hoc 2.png
Thit k h phn ng sau trong chemdraw v save thnh 2 dng: hoa hoc 1.cdx
Bi thc hnh ng dng tin hc trong ha hc hoa hoc 1.png.

Cl OH NH2 Cl OH HN Cl Cl HO3S SO3H N N
+
+
HO3S SO 3H
Cl
SO3H SO3H OH N N NH2 Cl SO3H OH HN N N Cl Cl HO3S SO3H Cl
+
HO3S
Cl
SO3H
Bi bo cc c hon thnh vo cui bu i thc hnh th 2 v np cho gio vin ngay ti lp.
10
Bi thc hnh ng dng tin hc trong ha hc Bi 3 Working With Structures (Lm vic vi cu trc) Trong bi thc hnh ny, sinh vin v cc cng thc ha hc t n gin n phc tp v t tnh ton vi nhng cu trc ny. C th nh sau: Kim tra mt cu trc xc nh ha tr v nhng l i v cu trc v. Xem thng tin phn tch v cu trc v. Trnh by nhng tnh cht ha hc (cho) mt cu trc. nh x t Nguyn t ti Nguyn t gn. Chuyn cu trc gn ti hnh nh v tnh ton ph NMR
Phn 1: xem cc thng tin v phn tch cu trc (Viewing Analysis Information) Window phan tch s xut hin cc thng tin v phn tch cu trc nh sau: the chemical formula. exact mass molecular weight m/z and elemental analysis for the entire document, a structure, part of a structure, or a caption in Formula style. xem cc n i dung trn, sinh vin tin hnh nh sau: T menu View, chn Show Analysis Window. Cc thng tin v cu trc s xut hin
Hnh 13: Ca s hin th cc thng tin phn tch ca cht T menu View, chn Show chemiscal propertiesWindow. Mn hnh xut hin hn sau:
11
Hnh 14: Ca s thng tin v tnh cht ha hc ca cht chp cc thng tin ny , click vo Report cc thng tin c trn window s t ng chuyn qua Notepad. Phn 2: Phn tch ph NMR Shift Information-ChemNMR xem thng tin v ph 1H or 13C NMR, tin hnh nh sau: - Chn cu trc ha hc bng cng c chn. - T Menu Structure chn 1H-NMR Shifts or 13C-NMR Shifts. Lc ny window se xut hin v thng tin ph 1H or 13C NMR nh sau:
12
ChemNMR 13C Estimation

O
144.5 7.97
N 116.5 156.8 NH ?
153.7
N 157.2 N H
?
NH2 6.63
Estimation quality: blue = good, magenta = medium, red = rough
160
140
120
100
PPM
80
60
40
20
Protocol of the C-13 NMR Prediction: Node CH Shift 144.5 Base + Inc. 136.2 8.8 ? -0.5 165.0 4.7 ? -12.9 122.3 14.4 ? -20.2 122.3 13.9 ? 21.0 162.8 ? 0.0 -9.1 Comment (ppm rel. to TMS) imidazole 1 -C=O from 2-pyrrole 1 unknown substituent(s) general corrections 1-amide 1 -C*R 1 unknown substituent(s) general corrections imidazole 1 -C=O from 2-pyrrole 1 unknown substituent(s) general corrections imidazole 1 -C=O from 2-pyrrole 1 unknown substituent(s) general corrections 1-imine 2 unknown substituent(s) 1 -C*R from N-imine general corrections
from 2-pyrrole
156.8
from N-amide
116.5
from 2-pyrrole
157.2
from 2-pyrrole
153.7
13
Bi thc hnh ng dng tin hc trong ha hc Phn 3: Thit k phn t, phn tch cc tnh cht l ha v ph NMR cho cc hp cht sau:
N R
NH2
CH3
NH2
OH
OCH3
Cl
Bi bo cc c hon thnh vo cui bu i thc hnh th 2 v np cho gio vin ngay ti lp.
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Bi thc hnh ng dng tin hc trong ha hc Bi 4 Lm quen vi Hyperchem v Xy dng cc cng thc ha hc dng 2D v 3D Phn 1: Lm quen vi Hyperchem 7.5 pro. - Ci t b phn mm hyperChem 7.5 pro vo my tnh. - Kho st cc thnh phn c bn ca Hyperchem 7.5 pro thng qua giao din ca hyperChem.
Hnh 15: Thanh cng c tnh ton chnh ca Hyperchem 7.5 Sinh vin tham kho v ghi nhn li cc lnh, chc nng v cc phm tc ca cc trnh n c trn cc menu: Menu Tn ting Tn ting Chc nng Phm tc Ghi ch thm Anh Vit chnh File Edit Build Select Display Databases Setup Compute Annotations Script Help Sinh vin tham kho v ghi nhn li cc lnh, chc nng v cc phm tc ca cc trnh n c trn Toolbars:
Cng c
Tn ting Anh
Tn ting Vit
Chc nng chnh
Phm tc
Ghi ch thm
Phn 2: Lm quen vi c s d liu ca Hyperchem 7.5 pro. - Khi ng vo window ca hyperchem - Dng menu File, chn Open m th vin c sn:
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Hnh 16: Th vin ca Hyperchem - Chn mt th vin c sn, chn hn BENZEN.HIN, lc mn hnh lm vic nh sau:
Hnh 17: Th vin Benzenehin - Sinh vin tip tc kho st cc b th vin c sn khc. Phn 3: Lm quen vi c s d liu ca hyperChem chuyn chng sang cc dng model display khc nhau: - Thao tc li nh trn c giao din lm vic nh hnh trn. 3.1 Cch s dng Display Settings: Display settings cha cc la chn biu din h phn t trn trang lm vic. m Display menu ta thc hin nh sau:
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Hnh 18: Nhn S dng nhn (Labels) Nhp tri chut vo Labels trong Display. Hp thoi Labels hin ra vi cc la chn khc nhau, ta c th la chn hnh thc nhn biu hin ca cc nguyn t trong h. Atoms None B tt c cc nhn. Symbol Biu tng nguyn t, v d C, O, N.. Name Tn ca nguyn t theo ngn hng d liu, v d: CA, CB i vi cacbon alpha v beta. Number S th t to nguyn t. Type Kiu nguyn t, theo tc ng ca trng lc, v d CT i vi cacbon t din trong trng lc AMBER. Charge in tch thc ca nguyn t. Spin Tng spin thc (alphabeta) ca mt nguyn t Poputation Mass Kh i lng nguyn t Basis set Tp hp hm c bn p dng cho nguyn t Chirality R hoc S RMS Gradient Ga tr v hng ca vect bin thin m t trng lc trn mt nguyn t. Custom t tu chn. Residues None B tt c cc nhn. Name Tn hp phn, v d: TRP, ILE. Sequence Th t hp phn t hp phn ui N (N teminus).1,2,3 Name+Seq C tn ln th t. Bonds None B tt c cc nhn Bond Length di lin kt gia cc nguyn t Bond Order Th t lin kt tnh ton theo c hc lng t. Thay i hnh thc biu din phn t: Ta hon ton c th biu din cc phn t khc nhau trong h. Thay i hnh thc biu din: 1. Nhp tri chut vo Rendering trong Display menu. Hp thoi la chn hin ra nh sau:
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Nhp tri chut vo mt trong nhng hnh thc biu din, v d chn Balls and Cylinders (kiu hnh cu v hnh tr) th trn m hnh cc nguyn t ca h c biu din di dng hnh cu, lin kt dng hnh tr nh sau:
HyperChem cn c cc kiu biu din khc: Sticks: Kiu que. Balls : Kiu hnh cu. Overlapping Spheres: Kiu hnh cu chng ln nhau. Dots: Kiu chm. Sticks & Dots: Kiu chm gch. Sinh vin tip tc lp li cc k nng trn i vi mt s cht khc nhau trong cc b th vin khc vit bi bo co. - Bi bo cc c hon thnh vo cui bu i thc hnh v np cho gio vin. Gio vin bin son: Trn Hu Hi Khoa CN Ha PDF created with pdfFactory Pro trial version www.pdffactory.com 18
Bi thc hnh ng dng tin hc trong ha hc Phn 4: Thit k cc phn t trn hyperChem chuyn chng sang cc dng 3D. 4.1 V nguyn t v lin kt: v nguyn t ta cn c bng la chn cc nguyn t. C hai cch thc hin iu ny: - Nhp tri chut vo Default Element trong Menu Build. - Nhp lin tc hai ln chut tri (Doubleclick) vo cng c v. Bng la chn cc nguyn t hin ra nh sau:
la chn nguyn t no ta ch vic nhp tri chut vo nguyn t . Mun bit thuc tnh ca tng nguyn t ta ch vic nhp vo biu tng thuc tnh (Properties), bng thuc tnh ca nguyn t s xut hin.Sau khi la chn nguyn t mun v, nhp tri chut ln mn lm vic ta s c nguyn t mun v. Mn hnh hin ra c dng nh sau:
Mun v lin kt ta ch vic nhn nt tri chut v r t v tr ny n v tr khc mun v. Nu u kia l mt nguyn t khc th ta phi la chn nguyn t li sau cng nhn nt tri chut v r t v tr nguyn t ban u n v tr m nguyn t th hai mun biu din. Gio vin bin son: Trn Hu Hi Khoa CN Ha PDF created with pdfFactory Pro trial version www.pdffactory.com 19
Bi thc hnh ng dng tin hc trong ha hc v phn t dng vng ta nhn v r chut ni cc nguyn t vi nhau. To lin kt i, ba bng cch nhp tri chut vo chnh lin kt . To vng lin hp bng cch nhp lin tip hai ln chut tri vo lin kt vng c v. Thm nhanh nhng nguyn t Hydro cn thiu trong phn t, nu c bng cch nhp lin tip hai ln chut tri vo biu tng cng c la chn trn thanh cng c. Chn nguyn t (Selecting Atoms) Trong phn ny ta hc nhng k thut c bn la chn mt nguyn t, nhm nguyn t hay mt tp hp no ang biu din trn trang lm vic. t cc hnh thc chn c mt s bc sau: - Nhp tri chut vo Select menu. Trn mn hnh hin ra nh sau: - Nu cc nguyn t cha c chn th hy nhp chut tri vo Atoms chn. Tip theo tt chn nhiu (Multiple Selections) bng cch nhp chut tri b du tch (v). Khi ta tch chn Atoms, n v la chn nh nht chn nguyn t, vi cng c la chn, khi ta c th la chn cc nguyn t, lin kt v gc ring. Gii hn ny vn hot ng cho n khi ta chn Residures hoc Molecules. Ch : S dng la chn Atoms nu ta khng mun chn cc hp phn hay cc phn t. Chn nguyn t 1. Nhp tri chut vo cng c la chn (select) trn thanh cng c, sau di chuyn con tr xung mn lm vic. 2. t con tr chut vo nguyn t mun chn v nhp tri chut. Nguyn t c chn s c khoanh vng sng hn cc nguyn t khc. 3. Mun chn lin kt no ta nhp tri chut vo lin kt . 4. Mun chn tt c cc nguyn t trong mn lm vic, ta thc hin bng cch di chuyn chut n khong trng ca trang lm vic v nhp phi chut (R click) Ch : nguyn t c la chn c m t trn dng hin trng: Atom S ch th t to ra nguyn t trong phn t number Element Tn nguyn t. Atom name Tn nguyn t, xut hin khi chn nguyn t trong protein hoc amino axit. Force Field Trng lc p dng cho kiu nguyn t (amber, mm+, bio+ hoc opls). Atom type Kiu nguyn t Charge in tch nguyn t Atomic To ca nguyn t theo h to ca phn t coordinates Chn nhm nguyn t chn mt nhm nguyn t ta dng kiu chn hnh ch nht 1. Nhp tri chut vo cng c la chn trn thanh cng c. 2. Nhp ng thi tri v phi chut, gia nh vy v r to hnh ch nht cha cc nguyn t mun chn. 3. Nh chut th tt c cc nguyn t trong hnh ch nht c chn Chn thm mt nhm nguyn t: 1. Nhp tri chut tch chn Multiple select trong Select menu 2. R chut chn nhm nguyn t mi theo hnh ch nht nh trn. Chn c phn t (Molecules) Khi ta tch chn Molecules, n v la chn nh nht chn phn t ring. Hnh thc la chn ny hot ng cho n khi ta tch chn kiu chn khc. Cc kiu la chn phn t ging nh i vi la chn hp phn v la chn nguyn t: 1. Nhp tri chut ln mt phn t chn n. Nu cng c la chn gn hai phn t th n s chn phn t gn nht. Loi b la chn Gio vin bin son: Trn Hu Hi Khoa CN Ha PDF created with pdfFactory Pro trial version www.pdffactory.com 20
Bi thc hnh ng dng tin hc trong ha hc 1. Nhp phi chut vo nguyn t chn, nu khng mun chn nguyn t na. 2. Nhp phi chut vo gia lin kt nu mun khng chn lin kt . 3. Nhp phi chut vo khong trng trong trang lm vic loi b tt c cc nguyn t chn. Xo nguyn t Xo mt nguyn t n hoc mt lin kt n 1. Nhp tri chut vo cng c v trn thanh cng c. 2. Nhp phi chut vo nguyn t hoc vo gia lin kt mun xo. Khi nguyn t hoc lin kt s bin mt. Xo nhiu nguyn t 1. Nhp tri chut vo cng c chn trn thanh cng c. 2. R chut chn nhng nguyn t mun xo. 3. Nhp tri chut vo Clear (xo sch) trong Edit menu. Hp thoi xut hin h i c thc s mun xo phn la chn khng. 4. Chn Yes nu mun xo. 5. Chn No nu khng mun xo. t in tch hnh thc cho nguyn t trong h Ta hon ton c th t in tch hnh thc cho mt nguyn t no trong phn t. in tch hnh thc trong HyperChem nh sn l cc gi tr nguyn. N ta mun t in tch hnh thc cho nguyn t no th cch lm nh sau: 1. Chn nguyn t mun t in tch hnh thc. 2. Nhp tri chut chn Set Formal Charge trong Build menu. Hp thoi la chn xut hin nh sau:
Ta c th t in tch hnh thc thch hp cho nguyn t chn. Trung tnh +1 Singly Positive Dng mt -1 Singly Negative m mt +2 Doubly Positive Dng hai Gio vin bin son: Trn Hu Hi Khoa CN Ha PDF created with pdfFactory Pro trial version www.pdffactory.com
Neutral
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Bi thc hnh ng dng tin hc trong ha hc - 2 Doubly Negative +3 Triply Positive -3 Triply Negative m hai Dng ba m ba
Ch : in tch hnh thc ch c ngha biu din, khng c gi tr tnh ton. t in tch thc HyperChem c th tnh ton in tch ca tng nguyn t ring bit trong phn t, nhng ta cng c th t in tch theo mun. Cch lm nh sau: 1. Chn nguyn t hay nhm nguyn t mun t in tch. Hp thoi t in tch xut hin: nh gi tr in tch thch hp m ta mun. Nhp OK chn. Khi cc nguyn t chn s c cng in tch m ta nh vo. 4.2 To nhng phn t nh trong khng gian hai chiu (2D) v ba chiu (3D). V phn t trn khng gian hai chiu: 1. Nhp hai ln lin tip tri chut (Doubleclick) vo cng c v. Hp thoi la chn nguyn t s hin ra. 2. Tch (4) trong phn Allow Arbitrary Valence, v b tch trong phn Explicit Hydrogens. Nu ta khng b tch Explicit Hydrogens, th hydro lun t ng thm vo. 3. Chn nguyn t mun v, y ly v d chn Carbon. 4. Nhp tri chut, gi v r n cc im theo cng thc phn t mun v. Thay i hnh thc lin kt Vic sa i gip ta c th biu din phn t c cha cc lin kt i, ba hay l to vng benzen. 1. Nhp tri chut vo cng c v. 2. to lin kt i ta ch vic nhp tri chut vo gia lin kt n to ra trc . 3. To lin kt ba bng cch nhp tip tri chut vo lin kt i to ra. 4. Ch : Mun sa tr li thnh lin kt n ta ch vic ln lt nhp phi chut vo gia lin kt i, ba to ra.To vng benzen bng cch nhp lin tip hai ln tri chut vo mch vng. Biu din nguyn t di cc dng nhn khc nhau Ta hon ton c th biu din cc nguyn t trn trang lm vic di dng biu tng, tn, in tch, kh i lng ca n. Cch biu din nhn nguyn t: 1.Nhp tri chut vo Labelstrong Display menu. Hp thoi nhn (label) hin ra nh sau:
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Bi thc hnh ng dng tin hc trong ha hc 2. Tch vo kiu nhn m ta mun biu din. 3. Nhp tri chut vo OK chn. Nu ta chn kiu biu tng (symbol) th trn mn lm vic cc nguyn t s c biu din di dng biu tng. Chnh sa cc nguyn t Nu trong phn t v, ta mun thay i nguyn t ny thnh nguyn t khc th cch lm nh sau: 1. Nhp hai ln tri chut vo cng c v trn thanh cng c. Bng cc nguyn t s hin ra. 2. Chn nguyn t mun thay th. V d chn oxi. 3. Nhp tri chut vo nguyn t mun thay th trong phn t v. V d nh cacbon. Nguyn t cacbon s c thay th bng nguyn t oxi. Thm nhanh hydro cn thiu - chuyn sang 3D nhanh chng thm nhng hydro cn thiu trong phn t ta c th thc hin d dng, cu trc sau khi thm hydro nhanh s dng khng gian ba chiu. Cch lm nh sau: 1. Nhp tri chut chn Add H & Model Build trong Build menu. HyperChem s thc hin biu din phn t ta v trn khng gian ba chiu v t ng thm nhng hydro cn thiu. Nu vn khng thy hydro xut hin th hy tch (4) chn Show Hydrogens trong Display menu. Sinh vin thc hnh cc k nng trn xy dng phn t (dng3D) nh sau:
X N SO3H N N HO3S SO3H OH HN N N Cl
23
Bi bo cc c hon thnh vo cui bu i thc hnh v np cho gio vin ngay ti lp.
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Bi thc hnh ng dng tin hc trong ha hc Bi 5 KHO ST TNH CHT QUANG PH CA H MU AZO Trong bi thc hnh ny, sinh vin thit k cng thc ha hc ca h mu azo, ti u ha cu trc v tnh ton ph hp thu UV-Vis cho h mu ny trn phn mm Hyperchem 7.5 pro. Cng vic c tin hnh trong 2 bui thc hnh. Phn 1: Thit k cng thc 2D cho h thuc nhum azo. Sinh vin dng cc k nng cc bi trn xy dng cng thc thuc nhu m nh sau:
X N SO3H N N HO3S
Kt qu v thu c khi chuyn qua 3D vi X l Cl.
N N Cl
OH HN
SO3H
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Bi thc hnh ng dng tin hc trong ha hc Phn 2: Xc lp s tnh ton
Ve phan t hai chieu
Molecular Building ( chuyen phan t thanh 3 chieu )
Toi u hoa cau truc theo phng phap PM3
Nang lng tong . Nang lng lien ket , Nhiet tao thanh va cac thong so ve cau truc
Tnh toan iem n theo PM3, ZINDO/S
Quang pho dao ong ien t
So sanh vi ket qua thc nghiem (neu co)
Ket luan
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Bi thc hnh ng dng tin hc trong ha hc Phn 3: Tin hnh tnh ton da trn s tnh ton xc lp Trn c s ny, phng php tnh ton trn Hyperchem c thit lp nh sau: 3.1 Ti u ha cu trc phn t (Geometry optimization) bng phng php Semiempirical PM3 vi cc la chn: Optimization algorithm = Polak-Ribiere Criterion of RMS gradient = 0.0010 kcal/(A mol) Maximum cycles = 30000 Total charge = 0 Spin multiplicity RHF Calculation State Lowest 3.2 Tnh ph hp thu electron UV-Vis bng phng php Semi-empirical PM3 vi cc la chn: Convergence limit = 0.0100000 Iteration limit = 50 Accelerate convergence = YES RHF Calculation CI method: Singly Excited Orbital Criterion: Occupied = Unoccupied = 30 3.3 Tnh ph hp thu electron UV-Vis bng phng php Semi-empirical ZINDO/S vi cc la chn: Convergence limit = 0.0100000 Iteration limit = 50 Overlap weighting factors: P(Sigma-Sigma) = 1.2670 P(Pi-Pi) = 0.5850 Accelerate convergence = YES RHF Calculation CI method: Singly Excited Orbital Criterion: Occupied = Unoccupied = 30 Phn 4: X l kt qu tnh ton Ghi nhn hai mi hp thu cc i, mt trong vng kh kin v mt trong vng t ngoi. So snh, bn lun kt qu thu c c hai phng php PM3, ZINDO/S v thc nghim (nu c). Thay X bng Br v lp li qu trnh tnh ton, ghi nhn kt qu. Kt qu trnh by theo bng sau:
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Bang 1: Kt qu tnh hp thu cc i trong vng t ngoi v kh kin ca hp cht h azobenzene

PM3 X
1
o A
2
m A
1
p
2
Cl Br
PM3 X
1
o A
2
m A
1
p
2
Cl Br
ZINDO/S X
1
o A
2
m A
1
p
2
Cl Br
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Bi thc hnh ng dng tin hc trong ha hc Vi A l hp thu : bc sng (nm) Bi bo cc c hon thnh vo cui bu i thc hnh th 2 v np cho gio vin ngay ti lp.
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Bi thc hnh ng dng tin hc trong ha hc TI LIU THAM KHO 1. Frank Jensen (1999), Introduction to computational chemistry John Wiley & Sons. 2. Warren J. Hehre (1993) , Experiments in Computaional Organic Chemistry, Wavefunction Inc. 3. D.Young (2001) Computational chemistry : A practical guide for applying techniques to real world problem. John Wiley & Son Ltd. 4. Ausra Vektarrine, Arvydas Joudvirsis & Gytis Substitution effect on reactivity of N-acyl2-amino-2-desoxy-glucopyranoses.Quantum Chemical Study - Molecules ISSN 1420 3049. http://www.mpdi.org 5. Jeffrey R. Bocarsly and CarlW. David, Evaluation experiment with computation in physic chemistry : the partical in-a-box model with cyanine dyes The chemical eduacator Vol 2 No. 4 - ISNN 1430- 4171 6. Emil Pop, Marcus E Brewster Dimerization of dexanabinol by hydrogen bonding accounts for its hydrophobic character International Journal of Quantum Chemistry , Vol 65, 1057 1064 (1997) Jphn Wiley & Sons Inc. 7. E.Koscien, J.Sanetra, E. Gondek, A. Danel, A. wisla, A.V Kityk Optical absorption measurement and quantum chemical simulations on 1H-pyrazolo[3,4 b] quinoline derivatives - Optics communication227 (2003) 115-123 , Science direct , www.sciencedirect.com 8. J.A Soroka , F.L Perez-Medina and K.B. Soroka Colour - constitution realtionships of free radicals of 2-methyl 1,4,6 triphenylpiridines Polish journal chemistry 74, 687700(2000) 9. Computational Chemistry Practical & theory Method HyperChem7.0 10. Hyperchem Reference Manual Hyperchem 7.0 11. Nguyn c Chung (2001) , Hng dn s dng hyperchem cn bn, Nh xut bn Khoa hc v K thut i Hc Quc Gia TP.HCM. 12. Bi ging v ti liu Thc hnh ha tnh ton, Trn Hu Hi, khoa CN Ha Hc, HCN TP.HCM.
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Bi thc hnh ng dng tin hc trong ha hc

Bi thc hnh ng dng tin hc trong ha hc

Bi thc hnh ng dng tin hc trong ha hc

Bi thc hnh ng dng tin hc trong ha hc

Bi thc hnh ng dng tin hc trong ha hc

X N SO3H N N HO3S SO3H OH HN N N Cl

Bi thc hnh ng dng tin hc trong ha hc hoa hoc 1.png.

SO3H SO3H OH N N NH2 Cl SO3H OH HN N N Cl Cl HO3S SO3H Cl

Bi thc hnh ng dng tin hc trong ha hc

Bi thc hnh ng dng tin hc trong ha hc

ChemNMR 13C Estimation

Estimation quality: blue = good, magenta = medium, red = rough

Chc nng chnh

Bi thc hnh ng dng tin hc trong ha hc

Bi thc hnh ng dng tin hc trong ha hc

Bi thc hnh ng dng tin hc trong ha hc

X N SO3H N N HO3S SO3H OH HN N N Cl

Bi thc hnh ng dng tin hc trong ha hc

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Ve phan t hai chieu

Molecular Building ( chuyen phan t thanh 3 chieu )

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Tnh toan iem n theo PM3, ZINDO/S

Quang pho dao ong ien t

So sanh vi ket qua thc nghiem (neu co)

Bi thc hnh ng dng tin hc trong ha hc

Bang 1: Kt qu tnh hp thu cc i trong vng t ngoi v kh kin ca hp cht h azobenzene

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