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BO GIAO DUG VA DAO TAO DAI HOC QUOC GIA H A N O I TRirdNG DAI HOC KHOA HOC lUNHIEN Le Thai Binh NGHIEN COU QUAN HE GICA TINH CHAT VA CAU TRUC DAY a,p - XETON KHONG NO CHLfA Dl VONG THIOPHEN BANG PHl/ONG PHAP TINH GAN O O N G Ll/ONG TLf LUAN AN THAC SI KHOA HOC HOA HOC Chuyen nganh : Hoa Ly Ma so: 1-04-04 Ngudi huong dan khoa hoc : PGS.TS Lam Ngoc Thi6m jlA hA iiO' I ^ ' • " •' ji.A N^^-^6 Jos Ha noi 2000 LOl CAM ON Vdi Idng hiet ari sdu sac toi xin chdn didnh cam an su huang dan tan tinh, day trdch nhieni cua thdy gido huang dan PGS TS Lam Nggc Thiem Toi Cling xin chdn thdnh cam an cdc thdy c6 gido Khoa Hod, to ho mdn Hod ly cung todn the ban be gia dinh da dong vien khuyen khich, tao dieu kien vd giup da toi hoan thdnh ban hum an Hd ngi thdng nam 2000 Le Thai Binh MUG LUC Trang 1.1 Md dau Chuong : TONG QUAN Sir phat trian va ly thuyet cac phuomg phap tinh gan dung hoa hoc lugng tir 1.2 Cac quan diam nham giai gan diing phuong tnnh Schroedinger 1.2.1 Phuong trinh Schroedinger va phep gan diing Bom - Oppenheimer 1.2.2 Ly thuyet trudng tir hop Hartree Fock ( Harlree Fock SCF ) 1.2.3 Phuong irinh Roolhaan 11 1.3 Cac phuong phap giai gan dung 13 1.3.1 Phirong phap AB initio hay phuong phap linh khong kinh nghiem 14 1.3.2 Cac phirong phap ban kinh nghiem 14 1.3.2.1 Phuong phap gan diing Huckel ( HMO) 15 1.3.2.2 Phirong phapCNDO ( Complete Neglect of Differential Overlap ) 16 1.3.2.3 Phuong phap INDO ( Intermedate Neglect of Differential Overlap ) 17 1.3.2.4 Phuong phap MINDO ( Modified Intermediate Neglect of Diatomic 18 Overlap ) 1.3.2.5 Phirong phap MNDO (Modified Neglect of Diatomic Overlap ) 19 1.3.2.6 Phuomg phap AMI ( Austin's Model 1) 20 1.3.2.7 Phirong phap PM3 ( Parametric Model ) 20 1.3.2.8 Phirong phap ZINDO/S ( Zemer\s INDO ) 20 1.4 Doi tirgng nghian ciru ciia da lai 23 1.4.1 Dae diam \e cau iriic ciia hop chat khao sat X- C i R p S 24 1.4.1.1 Nhan phenyl va vi iri the para 24 1.4.1.2 Nhan ihiophen 26 1.4.1.3 Nhom carbonyl va sir dich chuyen electron mach 27 Chircmg : PHAN THUC NGHIEM VA BIEN LUAN KET QUA 30 2.1 Phrin mem \'a cac biroc lien hanh nghien ciru 30 2.2 Cac birdc lien hanh khao sat 32 2.3 Lua chon phuong phap 33 Trans 2.4 Phat trian mach 35 2.5 Anh huong cua nhom the para - phen\'l ihuoc phan tir A4X \a B2X 45 2.5.1 Anh huong cua nhom the Ian nang lugng loan phan nang luong lien 47 ket, nhiet hinh 2.5.2 Anh huong cua nhom the len gia tri momen Iiroiig cue 49 2.5.3 Anh hucmg cua nhom the lan dien tich cua nguyan tir Oxy ^^ 2.5.4 Anh huong ciia nhom the Ian dien ifch cua nguyan tir S va di vong ihiophen 2.5.5 Anh huong cua nhom the den dao dong ciia phan tir 58 Chuong : KET LUAN CHUNG 61 Tai lieu iham khao 63 Phu luc 66 MOOAU Ngay phuong phap hoa hoc luong lir da dugc ap dung vao hau het cac 17nh vuc cua hoa hoc va da dal dugc nhung lu dang ka Sau gan 30 nam iha nghiem vdi bao bude thang tram, cuoi cung thuc lian da xac nhan phirong phap hoa hoc lugng lu da Iro phuong phap khong the thieu dugc nghien ciru hoa hoc hien dai PhSn ihudng Nobel nam 1998 ve hoa hoc tang cho giao su J Pople - cha de cua cac phuong phap tinh gan diing hoa lugng tu - la mot minh chung cho nhung nhan xet Dua vao ket qua tinh cua cac phuong phap gan diing ngudi la da xac dinh kha chfnh xac cac tinh chat lugng tu nhu mat electron, dien ifch hieu dung trcn tung nguyen tu, bac lian ket, chi so hoa tri tu Cac Ifnh chat vT mo ciia phan tu nhu cau triic, the ion hoa , nhiet hinh thanh, momen luong cue, tan so quang Cung bang phuong phap cac dai lugng nhu dai lien ket gdc van, gdc nhi dien da dugc xac dinh luong ddi chinh xac so vdi cac gia tri dugc bang thuc nghiem Co the ndi phuong phap hoa hoc lugng lir khong phai la mo hinh trang trf hoac nhung phae thao via'n vong tren giay nhu ngudi ta ludng trudc day ma no da thuc sir tro cdng cu huu hieu khong tha ihay the nghian cuu hoa hoc Ap dung cac phirong phap lugng tu ban luan van chung toi can giai quyet cac van de chinh sau day : I Tien hanh xac dinh cac tinh chat lugng tu va cau triic cho mot so dSn xufU cua a,p - xelon khong no chua di vong ihiophen Nhung hgp chat ihirc lian cd hoat ti'nh sinh hoc cao nhu kha nang khang the Idn chong cac virus va cac lac nhan gay ung ihu Chiing cung la cac thude ihir huu co dung phan tfch cd chon Igc nhay cao va la nhung san pham irung gian cho nhieu qua trinh tdng hgp huu co quan Tran co so nhung so lieu ihu dugc chiing toi se xem xet mdi luong quan giua cau tnic va tinh chat cua phan tir nhu qui luat phan bd electron phan tu anh huong cua cac nhdm the den qui luat nay, cau dang uu lian va kha nang phan ung Mat khae, cung tu nhiJng ka'l qua tinh loan, chiing toi se so sanh vdi cac so lieu thuc nghiem ihu dugc bang cac phuong phap hoa ly khae de' nil cac nhan xet can thiet \t cau true va co che phan Ung CHirONG -TONG QUAN 1.1- Sir phat trien ve ly thuyet cac phuong phap tinh gan diing hoa hoc lugng tu Hoa hoc lugng tu cd the coi la sir ap dung co hoc luong tu vao hoa hoc nham giai quya't va mat ly thuyet cau triic quan he giua tinh chat hoa hoc \'a cau triic cua cac nguyan tu va phan tu Tran quan diem ciia hoa hoc lugng tu mot ddi lugng khao sat ( nguyan tu, phan tu, ion, gdc tu v.v ) dugc xac lap neu nhu xac dinh dugc ham sdng \\J va nang lugng E cua he cung nhu cac dai lugng lugng tu, cac thong so cau tnic va cac tinh chat hoa ly khae Theo hoa hoc lugng tu, sir bien ddi trang thai cua he vat ly vi mo dugc biau dian bang phirong trinh sdng Schroedinger trang thai dung | | : Hi/^{q)=E{q) E - nang lugng v[/(q) - Ham sdng q la yen to toa // - loan tu Halminlon ciia he , II = T -¥]' { V - the nang cua he, T - dong nang cua he ) Cac nghiem cua phuong trinh tren cho ta biet cac ham sdng mo la trang thai ciia he, va nang lugng luong ung Nhu vay viec giai dugc phuong trinh tran dong nghla xai viec xac dinh dugc he Thdng thudng ddi tugng khao sat ciia la : nguyen tu ( he nhiau hat mot tam ), he phan tir ( nhiau hat, nhieu lam) Va mat loan hoc, viec giai chinh xac phirong trinh Schroedinger ddi vdi cac he la rat khd khan, dd cac nha khoa hoc da nghien ciiu va lian luc dua nhung luan cu ciia cac phirong phap gan diing nham don gian hoa chuyen Shroedinger phi'rc lap dang cd the giai dugc phuong trinh Tu phuong trinh Iran loan tu H c6 dang H = t e + t n + Uee + Uen + Unn Trong dd : f e - dong nang cua electron j ^ - dong nang cua hat nhan U^^- the nang luong lac giua cac electron \di (] ^n - the nang tuong tac giua cac hat nhan va cac electron {j „^ - the nang tuong tac giua cac hat nhan vdi Mot each Idng quat, gia sir mot phan tu cd N hat nhan va n electron Do khoi lugng nguyan tu tap trung o hat nhan nan, mot each gan diing, coi hat nhan cd dinh Vay H phirong trinh Schrodinger chi bao gdm ba phan ; A A A A H = Te + Uen + Uee Dfiu lien de de giai phuong trinh sdng Born - Oppenheimer chi quan lam den dong nang cua electron t e va the nang tuong lac electron - hat nhan fj,,,, liic loan tu Halminton cd dang : H* = t e + Uen Day la gan diing bac khong Tiep theo khao sal he nguyan tu nhieu electron Harlree da trung binh hoa phan L\.^>, coi electron chuyan dong mot irudng trung binh tao bdi cac electron khae he ham sdng \\f dugc xac dinh nhd phuong phap IrUcYiig tu hgp SCF Fock tiep tiic dua them ham orbital - spin bieu dien ham sdng dudi dang dinh thuc Slater nhd dd ham sdng lim dugc theo Hartree Ird nan phan ddi xung phu hgp \'di nguyen ly Pauli Cac ket qua tinh loan theo phuong phap na> kha phu hop \'di cac ket qua thuc nghiem Den nay, phuong phap gan diing Hartree - Fock dugc coi la phuong phap kha hoan chinh de khao sal nguyen tu Dd'i vdi phan tu, so vdi quan diam cua Hartree Fock, he cd tham cac luong tac giua cac hat nhan khae vdi electron Do dd la khong tha ap dung phuong phap Hartree Fock de giai quyet dugc van da Roolhaan da da nghi mot phuong phap mang tan dng Ham sdng phan tu MO dugc mo la nhu Id hgp luyen tinh cua cac ham sdng co so MO-LCAO ( cac ham sdng co so dugc goi la tap ham co so ) Bang phuong phap irudng tu hgp - SCF Roolhaan tim dugc he nghiem cac ham sdng md la he nhiau hat phan tu, ham sdng cd dang la Id hgp luyen tfnh cac ham co so vdi cac he so thich hgp Cho den phuong trinh Roolhaan dua la co so cho cac phuong phap tinh gan diing sau Den cd ba huong phuong phap da giai gan diing phuong trinh Roolhaan DAu ticn la phirong phap ihuan loan hoc AB-initio | 12|, phucrng phap nay, ngudi la sir dung cac phuong phap gan diing loan hoc nham don gian hoa qua trinh giai Phuong phap nhin chung ddi hoi linh loan kha phi'rc tap nc'u so vdi hai phuong phap sau, nhung mat khae cd tha ap dung cho hau het cac dang phan tir Phuong phap ihu hai dua vao cac quan diam ve can hinh hoa hoc de don gian hoa qua trinh giai bang each giam so ham co so xay dung nan orbital phan tu 114] Trong phirong phap ihu ba da don gian hoa, cac nha khoa hoc dua vao cac tham so hoa ly thu dugc nhu nhiet tao thanh, moment ludng cue, the ion hoa, luv vdi electron am dien va cac ket qua phan tfch cau tnic ma tien hanh tham sd hoa cac phan ciia phuong trinh Roothaan qua trinh giai Chiing la se xem xet chiing mot each cu the cac phan tiep theo 1.2- Cac quan diem nh^m giai gan diing phuong trinh Schroedinger • Nhu da biet, phuong trinh Schroedinger cac he nhieu hat ndi chung la ra'l phiic lap, khong tha giai dugc chinh xac Do dd cac nha khoa hoc ludn lim cac phep gan diing nham don gian phuong trinh, bien chiing cd tha giai dugc Theo mirc phiic tap cac phep dd la : phep gan diing Born - Oppenheimer, Hatree Fock va Roothaan 1.2.1 - Phuong trinh Schroedinger va phep gan diing Born - Oppenheimer Co hoc lugng tu da giai thich dugc tfnh chat ludng tinh sdng - hat cua cac hat vi md, phuong trinh Schroedinger la phirong trinh sdng md ta he cac hat vi md Phuong trinh cd dang l6ng quat; H\\f{q)=Ex\}{q) (1.01) Trong dd \|/ la ham sdng md ta he chi phu thude vao toa cac hat he ( c/) ggi la ham sdng d trang thai dung, tich ciia i(/ va lien hctp phirc ciia nd \|/* cho la bici xac suai bat gap hat, E la nang lugng , H la loan lii Hamilton bao gdm hai phan dong nang va the nang cua he : H=t +V (1.02) Trong dd T : Toan tu dong nang cd dang T = h' V'/ 87i'm (1 03) Vdi h : hang sd Planck, V^ : toan tu Laplace, m : khoi lugng hat V ; Toan lii the nang cd dang V = -q,qV r Ta cd tha thu dugc nang lugng cua he va cac tinh chat lien quan nhd giai phir(mg trinh Schroedinger Nghiem ciia phuong trinh la cac ham sdng \|/ va nang lucyiig E luong ung vdi cac trang thai khae ciia ore-Core Interaction eat of Formation radient = = 224035.2450167 (kcal/mol) = -8767.7002418 (kcal/mol) 192.5054310 (kcal/mol/Ang) yperChem log start - Fri Oct 08 21:06:54 1999 ngle Point, SemiEmpincal, molecule = C:vHYPER£INH\KHA0SA-l\HlNASE-'l\A4.HIN INDOS NERGIES AND GRADIENT 3tal Energy = -63075.7976986 (kcal/mol) otal Energy = -100.515674952 (a.u.) inding Energy = -10845.3958676 (kcal/mol) olated Atomic Energy = -52230.4018310 (kcal/mol) lectronic Energy = -260473.6816683 (kcal/mol) ore-Core Interaction = 197397.8839697 (kcal/mol) eat of Formation = -7976.8468676 (kcal/mol) radient = 193.9819894 (kcal/mol,/Ang) yperChem log start - Sat Oct 09 15:55:35 1999 ngle Point, SemiEmpincal, molecule = C;\HYPER\BINH\DONGPH-2\DONGPH-1\KHAOSA-1\HINFlL-1\A4F.HIN INDOS NERGIES AND GRADIENT otal Energy = -73053.4370838 (kcal/mol) otal Energy = -116.415737952 (a.u.) inding Energy = -11062.3768343 (kcal/mol) ,olated Atomic Energy = -61991.0602495 (kcal/mol) lectronic Energy = -297387.4675153 (kcal/mol) ore-Core Interaction = 224334.0304314 (kcal/mol) eat of Formation = -8227.0398343 (kcal/mol) iradient = 213.1218181 (kcal/mol/Ang) yperChem log start - Sat Oct 09 14:53:16 1999 ngle Point, SemiEmpirical molecule = C:\HYPER\BINH\DONGPH-2\DONGPH-1\KHAOSA-1\HINFIL-1\A4CN.HIN INDOS NERGIES AND GRADIENT Otal Energy = -71204.6592144 (kcal/mol) otal Energy = -113.469581706 (a.u.) inding Energy = -11713.0751356 (kcal/mol) iolated Atomic Energy = -59491.5840789 (kcal/mol) lectronic Energy = -302420.3059842 (kcal/mol) ore-Core Interaction = 231215.6467698 (kcal/mol) eat of Formation = -8612.7381356 (kcal/mol) ,radient = 220.9253602 (kcal/mol/Ang) yperChem tog start - Mon Oct 11 19:55:22 1999 ngle Point, SemiEmpincal molecule = C \HYPER\BINH\D0NGPH-2\D0NGPH-1 XHAOSA-1'.HINFlL-rA4N02.HlN INDOS NERGIES AND GRADIENT otal Energy = -83158.6839437 (kcal/mol) otal Energy = -132.519152348 (a.u.) inding Energy = -12412.4034289 (kcal/mol) olated Atomic Energy = -70746 2805147 (kcal/mol) lectronic Energy = -357745.6907193 (kcal/mol) ore-Core Interaction = 274587.0067757 (kcal/mol) eat of Formation = -9363.8384289 (kcal/mol) radient = 255,9568249 (kcal/mol/Ang) perChem log start - Mon Oct 11 20:46:25 1999 gle Point, SemiEmpincal, molecule = C ,HYPER^BlNH:DONGPH-2.DONGPH-2-,KHAOSA-1\HINFlL'1\B2NH2 HIN ^JDOS JERGIES AND GRADIENT tai Energy = -69109.3927849 (kcal/mol) ital Energy = -110.130628779 (a.u.) nding Energy = -11840.0086370 (kcal/mol) )lated Atomic Energy = -57269.3841478 (kcal/mol) ectronic Energy = -298566.8600231 (kcal/mol) )re-Core Interaction = 229457.4672382 (kcal/mol) jat of Formation = -8806,3576370 (kcal/mol) -adient = 204.4665465 (kcal/mol/Ang) /perChem log start - Tue Oct 12 12:33:17 1999 igle Point, SemiEmpincal, molecule = C HYPER\BlNH\DONGPH-2^-.DONGPH-2\KHAOSA-1\HINFIL-VB20H,HIN NDOS vJERGlES AND GRADIENT )tal Energy = -70747.2788513 (kcal/mol) )tal Energy = -112.740714255 (a.u.) nding Energy = -11477.2521769 (kcal/mol) olated Atomic Energy = -59270.0266744 (kcal/mol) ectronic Energy = -300424.7704293 (kcal/mol) ore-Core Interaction = 229677.4915780 (kcal/mol) eat of Formation = -8549.1441769 (kcal/mol) radient = 218.7410794 (kcal/mol/Ang) yperChem log s t a r t - Mon Oct 11 21:52:49 1999 ngle Point, SemiEmpincal molecule = C,\HYPER\BINH\D0NGPH-2\D0NGPH-2\KHA0SA-1\HINF1L-1\B20CH3 HIN, INDOS NERGIES AND GRADIENT otal Energy = -75216.8835327 (kcal/mol) otal Energy = -119.863340487 (a.u.) inding Energy = -12519.9502873 (kcal/mol) olated Atomic Energy = -62696.9332454 (kcal/mol) lectronic Energy = -335076.6423913 (kcal/mol) ore-Core Interaction = 259859.7588585 (kcal/mol) eat of Formation - -9316.7482873 (kcal/mol) radient = 207.7897725 (kcal/mol/Ang) yperChem log start - Sat Oct 09 16:21:21 1999 ngle Point, SemiEmpirical molecule = C:\HYPER\BINH\DONGPH-2\DONGPH-2XHAOSA-l\HINFIL-1\B2CH3.HIN INDOS NERGIES AND GRADIENT otal Energy = -54544.9858310 (kcal/mol) otal Energy = -102.856928525 (a.u.) inding Energy = -8887.6774290 (kcal/mol) ;olated Atomic Energy = -55657.3084020 (kcal/mol) lectronic Energy = -293540.4499326 (kcal/mol) ore-Core Interaction = 228995.4641016 (kcal/mol) eat of Formation = -5744.0344290 (kcal/mol) ;radient = 222.2325199 (kcal/mol/Ang) yperChe log ng,e Point start - SemiEmpi molecule Fn Oct 21:08:10 = c HYPER BINH KHAOSA-I HINBSE-I B2 Hirj 1999 NDOS ^ERGIE 'tai •tai nding )lated ectronic )re-Core ^at •adient AND Energy Energy Energy Atomic Energy Interactio of = GRADIENT = -63083.5 (kcal/moO = -100,528 (a.u.) = -10853.1 (kcal/mol) Energy = -52230.4 (kcal/mol) = -264284 (kcal/mol) = 201200.3 (kcal/mol) Formation = -7984.59 (kcal/mol) 194.617 (kcal/mol/Ang) yperChem log start - Mon Oct 11 20:37:33 1999 igle Point, SemiEmpirical, molecule = C:\HYPER\BINH\DONGPH-2\DONGPH-2\KHAOSA-1VHINFIL-nB2F HIN NDOS sJERGlES AND GRADIENT )tal Energy = -73062.5577021 (kcal/mol) )tal Energy = -116.430272292 (a.u.) nding Energy = -11071.4974526 (kcal/mol) Diated Atomic Energy = -61991.0602495 (kcal/mol) ectronic Energy = -302375.0030237 (kcal/mol) )re-Core Interaction = 229312.4453216 (kcal/mol) ?at of Formation = -8236.1604526 (kcal/mol) •adient = 213.7345538 (kcal/mol/Ang) yperChem log start - Sat Oct 09 17:02:45 1999 igle Point, SemiEmpincal, molecule = C:\HYPER\BINH\DONGPH-2\DONGPH-2\KHAOSA-1\HINFIL-1\B2CN.HIN NDOS NJERGIES AND GRADIENT »tal Energy = -68063.1499150 (kcal/mol) Ital Energy = -108.463367926 (a.u.) nding Energy = '-8571.5658361 (kcal/mol) Diated Atomic Energy = -59491.5840789 (kcal/mol) ectronic Energy = -304504.9169549 (kcal/mol) )re-Core Interaction = 236441.7670400 (kcal/mol) jat of Formation = -5471.2288361 (kcal/mol) •adient = 280.4586653 (kcal/mol/Ang) yperChem log s t a r t - Mon Oct 11 21:14:19 1999 gle Point, SemiEmpincal, molecule = C HYPER\BINH\DONGPH'-2\DONGPH-2.KHACSA-1\HINFIL-l \B2N02.HIN NDOS sIERGIES AND GRADIENT »tal Energy = -83166.3708180 (kcal/mol) ital Energy = -132.531401917 (a.u.) nding Energy = -12420.0903033 (kcal/mol) )lated Atomic Energy = -70746.2805147 (kcal/mol) ectronic Energy = -364723.9966114 (kcal/mol) )re-Core Interaction = 281557.6257934 (kcal/mol) ;at of Formation = -9371.5253033 (kcal/mol) adient = 255.4697980 (kcal/mol/Ang) Phu luc : Tong ket phan tich dao dong bang AMI perChem log start - Sat Nov 27 15:47:25 1999 rational Analysis, SemiEmpirical, molecule = C;vHYPER\BINH\D0NGPH~2VD0NGPH-1VKHA0SA-1\HINFIL-1 V\4NH2 HIN «1 ormal 28 ormal 39 ormat 57 ormal 59 Mode Frequency 817.19 Intensity 38.48743 Mode Frequency 976.55 Intensity 0.15759 Mode Frequency 1584.15 Intensity 89.27677 Mode Frequency 1689.03 Intensity 2.85091 rperChem log start - Sat Nov 27 18:14:19 1999 rational Analysis, SemiEmpirical, molecule = C:\HYPER\BINH\DONGPH-2\DONGPH-1\KHAOSA-1\HINFIL-1W40H.HIN ormal 27 ormal 36 ormal 55 ormal 57 Mode Frequency 817.92 Intensity 35.31769 Mode Frequency 980.77 Intensity 0.35854 Mode Frequency 1585.09 Intensity 64.59732 Mode Frequency 1681.75 Intensity 118.85686 perChem log start - Sat Nov 27 16:52:06 1999 rationalAnalysis SemiEmpirical molecule = C:\HYPER\BINH\DONGPH-2\DONGPH-1\KHAOSA-l\HINFIL-1\A40CH3.HIN HI ormal 29 ormal 39 ormal 63 ormal 64 Mode Frequency 807.77 Intensity 35.73719 Mode Frequency 992.54 Intensity 2.35540 Mode Frequency 1582.52 Intensity 84.79372 Mode Frequency 1671.40 Intensity 118.26834 perChem log start - Fri Nov 26 12:47:01 1999 rational Analysis SemiEmpirical, molecule = C:\HYPER\BINH\DONGPH-2.DONGPH-1XHAOSA~r^iNFlL-1\A4CH3.HIN /I1 ormal 27 ormal 37 ormal 60 ormal 62 Mode Frequency 812.17 Intensity 14.57574 Mode Frequency 977.66 Intensity 13.09646 Mode Frequency 1582.59 Intensity 81.30569 Mode Frequency 1658.19 Intensity 23.10150 perChem log start - Tue Nov 23 18:15:30 1999 rational Analysis, SemiEmpincal molecule = C HYPER B I N H O N G P H - D N G P H - X H A O S A - I >HINFIL-1 A4 HIN 11 lormal Mode Frequency 819.34 25 Intensity 15.76425 lormal Mode Frequency 988.44 34 Intensity 4.20526 lormal Mode 53 Intensity Jormal Mode 54 Frequency 86.92366 Frequency Intensity 1581.88 1628.23 15.34308 yperChem log start - Sat Nov 27 14:44:16 1999 brational Analysis, SemiEmpincal molecule = C;\HYPER\B1NH\D0NGPH-2\D0NGPH-1\KHA0SA-1\H1NFIL-1\A4F HIN M1 Jormal 26 sJormal 36 slormal 54 ^Jormal 56 Mode Frequency 817.91 Intensity 34.06317 Mode Frequency 991.10 Intensity 2.95766 Mode Frequency 1581.53 Intensity 78.13848 Mode Frequency 1682 16 Intensity 49.61940 lyperChem log s t a r t - Sat Nov 27 12:31:21 1999 ibrational Analysis, SemiEmpincal, molecule = C \HYPER\B1NH\D0NGPH-2\D0NGPH-1\KHA0SA-1\HINFIL-1V\4CL HIN .Ml Slormal 27 sJormal 37 vJormal 54 sJormal 57 Mode Frequency 817.93 Intensity 38.56583 Mode Frequency 980.84 Intensity 5.39909 Mode Frequency 1579.81 Intensity 69.78465 Mode Frequency 1695.55 Intensity 17.00077 lyperChem log start - Tue Nov 23 18:34:34 1999 ibrationalAnalysis SemiEmpincal, molecule = C:\HYPER\B1NH\D0NGPH-2\D0NGPH-1\KHA0SA-1\HINFIL-1\A4BR.HIN .Ml Slormal 27 sjormal 37 Slormal 55 Normal 57 Mode Frequency 817.76 Intensity 37.11484 Mode Frequency 981.10 Intensity 5.77002 Mode Frequency 1594.15 Intensity 12.93028 Mode Frequency 1692.35 Intensity 0.00951 lyperChem log start - Sat Nov 27 13:47:15 1999 'ibrational Analysis SemiEmpincal, molecule = C HYPER\B1NHOONGPH-2.DGNGPH-.1 KHAOSA^I >HirJFlL-VA4CN.HIN ^M1 Slormal 28 Slormal 37 Normal 56 Normal Mode Frequency 819,05 Intensity 32,80869 Mode Frequency 987.54 Intensity 0.06205 Mode Frequency 1580 75 Intensity 105.24783 Mode Frequency 1660.91 57 Intensity 12 60590 HyperChem log s t a r t - Sat Nov 27 16:21:29 1999 Vibrational Analysis, SemiEmpincal, molecule = C:\HYPER BlNH\DONGPH-2»DONGPH-rvKHAOSA-1\HiNFlL-1W4N02 HIN \M1 Normal 30 Normal 38 Normal 58 Normal 60 Mode Frequency 817.90 Intensity 29.69402 Mode Frequency 977.53 Intensity 11.75253 Mode Frequency 1578.51 Intensity 119.91637 Mode Frequency 1708.76 Intensity 109.48035 HyperChem log start - Sat Dec 04 15:02:27 1999 /ibrational Analysis, SemiEmpincal, molecule = C:\HYPER\BINH\DONGPH-2\DONGPH-3\KHAOSA-l\HINFIL-1\B2NH2 HIN !\M1 Normal 27 Normal 37 Normal 57 Normal 58 Mode Frequency 809.72 Intensity 31.75664 Mode Frequency 987.31 Intensity 1.99030 Mode Frequency 1605.45 Intensity 19.10003 Mode Frequency 1685.44 Intensity 16.72604 HyperChem log start - Mon Dec 06 19:42:06 1999 /ibrational Analysis SemiEmpirical, molecule = C:\HYPER\B1NH\D0NGPH-2\D0NGPH-3\KHA0SA-1\HINF1L~-1\B20H,HIN ^M1 Normal 26 Normal 35 Normal 56 Normal 57 Mode Frequency 808.04 Intensity 21.21315 Mode Frequency 975.32 Intensity 7.60701 Mode Frequency 1604.12 Intensity 17.70499 Mode Frequency 1685.89 Intensity 35.02803 HyperChem log start - Sat Dec 04 16:47:08 1999 /Ibrational Analysis, SemiEmpincal, molecule = C \HYPER BINH'DONGPH-2 D N G P H - K H A S A - ;HiNFiL-1 ,B20CH3.H1N \M1 Normal 29 Normal 38 Normal 63 Normal 64 \ Mode Frequency 810.50 Intensity 33.41365 Mode Frequency 986.98 Intensity 2.48416 Mode Frequency 1599.09 Intensity 20.13363 Mode Frequency 1672.51 Intensity 38.48303 HyperChem log start - Sat Dec 04 10:31:33 1999 Vibrational Analysis, SemiEmpincal molecule = C^HYPER BINH~O0NGPH-2 DCNGPH-3KHA0SA-1 HINFIL-I B2CH3 HIN \M1 Normal Mode Frequency 805.22 26 Intensity 7.47911 \ Normal Mode Frequency 975.53 35 Intensity 9.22989 Normal Mode Frequency 1603.73 60 Intensity 15.12296 Normal Mode Frequency 1666.15 61 Intensity 6.03716 HyperChem log start - Sat Dec 04 09:47:40 1999 Vibrational Analysis, SemiEmpincal, molecule = C HYPER\BINH\DONGPH-2\DONGPH-2\KHAOSA-l\HINFlL-1\B2 HIN AMI Normal 24 Normal 33 Normal 53 Normal 54 Mode Frequency 810.26 Intensity 34.07725 Mode Frequency 977.50 Intensity 16.75135 Mode Frequency 1599.74 Intensity 14.37782 Mode Frequency 1627.26 Intensity 14.46574 HyperChem log start - Sat Dec 04 14:39:40 1999 Vibrational Analysis, SemiEmpincal molecule = C ,HYPER BINH\D0NGPH-2>D0NGPH-3\KHA0SA-1\HINF1L-1\B2F HIN AMI Normal 26 Normal 34 Normal 54 Normal 55 Mode Frequency 811.49 Intensity 27.03259 Mode Frequency 975.70 Intensity 7.51800 Mode Frequency 1603.93 Intensity 17.74155 Mode Frequency 1689.43 Intensity 14.47440 HyperChem log start - Sat Dec 04 11:10:05 1999 Vibrational Analysis, SemiEmpincal, molecule = C.\HYPER\BINH\D0NGPH-2O0NGPH-3\KHA0SA-1\HINFlL-1\B2CL.HIN, AMI Normal 26 Normal 35 Normal 54 Normal 55 Mode Frequency 810.99 Intensity 33.87395 Mode Frequency 975.96 Intensity 9.13659 Mode Frequency 1602.59 Intensity 19.42497 Mode Frequency 1623.88 Intensity 3.89110 HyperChem log start - Sat Dec 04 10:07:47 1999 Vibrational Analysis, SemiEmpincal, molecule = C HYPER.BINH D0NGPH^2 D0NGPH^3.KHA0SA^1\HINFIL-1 B2BR HIN AM1 Normal 28 Normal 35 Normal 53 Normal 55 Mode Frequency 810.44 Intensity 34.66134 Mode Frequency 966.61 Intensity 12.88526 Mode Frequency 1598.06 Intensity 25.28492 Mode Frequency 1677.02 Intensity 23.72276 yperChem log start - Sat Dec 04 11:36:39 1999 brational Analysis, SemiEmpincal molecule = C.vHYPER\BiNH\DONGPH-2\DONGPH-3\KHAOSA-1VHiNFlL-1\B2CN.HIN M1 Jormal Mode Frequency 812.01 28 Intensity 34.65174 Jormal Mode Frequency 966.18 35 Intensity 7.73619 Jormal Mode Frequency 1600.28 56 Intensity 16.16817 sJormal Mode Frequency 1658.81 57 Intensity 7.90497 lyperChem log start - Sat Dec 04 15:42:34 1999 ibrational Analysis, SemiEmpincal, molecule = C:\HYPER\BINH\D0NGPH-2\D0NGPH-3\KHA0SA-1\HINFIL-1\B2N02H1N Ml ^Jormal 29 Normal 38 Normal 58 Normal 59 Mode Frequency 812.36 Intensity 32.82346 Mode Frequency 977.83 Intensity 10.62059 Mode Frequency 1594.00 Intensity 18.11538 Mode Frequency 1622.71 Intensity 28.25083 hu luc : Ket qua tfnh toan moment lirong cue bang phuong phap PM3 yperChem log start - Tue Aug 01 13:52:53 2000 ngle Point SemiEmpincal, molecule = C: BINH\HYPER\BirjH\DPIV10l A X H A S A - \HINFIL-1\A4NH2 HIN M3 ipole (Debyes) x y z Total oint-Chg -2.194 0.761 0.028 2.322 ) Hybrid -2.094 -1.026 -0.977 2.528 j Hybrid 0.000 0.000 0.000 0.000 um -4.288 -0.265 -0.949 4.400 yperChem log stop - Tue Aug 01 13:53:03 2000 yperChem log start - Tue Aug 01 13:55:51 2000 ngle Point, SemiEmpincal molecule = C:\BINH\HYPER\BINH\DPM0IV\4\KHA0SA-1\H1NFIL~1W40H HIN M3 ipole (De byes) X z Total y oint-Chg -0.520 0.246 -0,076 0.580 Hybrid -1.846 -0.411 -0.065 1.892 j Hybrid 0.000 0.000 0.000 0,000 um -2.366 -0.166 -0.141 2.376 yperChem log stop - Tue Aug 01 13:55:59 2000, yperChem log start - Tue Aug 01 13:54:58 2000 ngle Point, SemiEmpirical, molecule = C:\BINH^HYPER\BINH\DPIV10I\A4'KHA0SA-1\HINFIL-1 V\40CH3 HIN M3 ipole (Debyes) x oint-Chg -0.879 ) Hybrid -1.876 j Hybrid 0.000 um -2.755 yperChem log stop - y z Total 0.809 -0.098 1.198 -0.782 -0.069 2.034 0,000 0,000 0,000 0,026 -0.168 2.760 Tue Aug 01 13:55:10 2000 yperChem log start - Tue Aug 01 13:45:34 2000 igle Point, SemiEmpirical, molecule = C \BINH\HYPER\BINH\DPMOIV\4\KHAOSA-l\HINFIL-1V\4CH3.HIN M3 ole (Debyes) x y z Total oint-Chg -1.190 0.052 0.036 1.192 ) Hybrid -2.063 -1.055 -0.032 2.318 J Hybrid 0.000 0.000 0.000 0.000 jm -3.254 -1.003 0.004 3.405 /perChem log stop - Tue Aug 01 13:45:41 2000, /perChem log start - Tue Aug 01 13:43:17 2000 igle Point, SemiEmpirical molecule = C.\BINH\HYPER\BINH\DPM0[V\4KHA0SA-1 hilNFIL-1 ^4,HIN VI3 pole (Debyes) x y z Total )int-Chg -0.811 -0.167 0.017 0,828 I Hybnd -2.068 -1 039 -0 021 2.315 Hybnd 0.000 0.000 0.000 0,000 jm -2.879 -1.206 -0.004 3,122 /perChem log stop - Tue Aug 01 13:43:27 2000 /perChem log start - Tue Aug 01 13:48:03 2000 igle Point SemiEmpirical, molecule = C BlNH.HYPER>BirJH^DPM01V\4\KHA0SA-1\HINFlL-1 A4F HIN, pole (Debyes) x y z Total Dint-Chg 0.644 -1.045 0.017 1.228 ) Hybrid -2.022 -1.057 -0.022 2.282 i Hybrid 0.000 0.000 0.000 0.000 jm -1.378 -2.102 -0.005 2.514 yperChem log stop - Tue Aug 01 13:52:06 2000 )erChem log start - Tue Aug 01 13:46:24 2000 ngle Point, SemiEmpirical, molecule = C:\BINH\HYPER\BINH\DPMOIW4\KHAOSA-1\HINFIL-rA4CL.HIN M3 ipole (Debyes) x y z Total oint-Chg -0.400 -0.466 0.019 0.614 ) Hybnd -1.617 -1.277 -0.023 2.061 j Hybrid 0.000 0.000 0.000 0.000 um -2.017 -1.743 -0.004 2.666 yperChem log stop - Tue Aug 01 13:46:30 2000 yperChem log start Tue Aug 01 13:44:10 2000 ngle Point, SemiEmpincal, molecule = C,\BINH\HYPER\BINH\DPMOIVi.4\KHAOSA-1\HINFlL-1\A4BR HIN M3 ipole (Debyes) x y z Total oint-Chg 0.113 -0,781 0.018 0.790 Hybrid -1.988 -1.069 -0.022 2,258 d Hybrid 0.000 0.000 0.000 0.000 um -1.875 -1.850 -0.004 2.635 yperChem log stop - Tue Aug 01 13:44:17 2000 yperChem log start - Tue Aug 01 13:47:16 2000 ngle Point SemiEmpirical molecule = C:\BINH\HYPER\BINH\DPM0IV\4\KHA0SA-1\HINFIL-1V^4CN.H1N M3 'ipole (Debyes) x y z Total oint-Chg 1.919 -1.869 0.017 2.679 p Hybrid -1.345 -1.414 -0.023 1.952 d Hybrid 0.000 0.000 0.000 0.000 um 0.574 -3.283 -0.005 3.333 lyperChem log stop - Tue Aug 01 13:47:25 2000 lyperChem log start - Tue Aug 01 14:05:03 2000 •ngle Point SemiEmpincal, molecule = C.\BINH\HYPER\BINH.DPM01.B2,KHA0SA-1 h l N F l L - l B2NH2 HIN M3 'ipole (Debyes) x y z Total oint-Chg -4.819 -0.577 0.779 4.916 p Hybrid 1.222 -0.179 -2.119 2.453 d Hybrid 0.000 0.000 0.000 0.000 ,um -3.598 -0.756 -1.340 3.913 lyperChem log stop - Tue Aug 01 14:05:23 2000, lyperChem log start - Tue Aug 01 14:07:57 2000 ingle Point SemiEmpincal molecule = C.VBINHVHYPER\B1NH.DPM0IB2KHA0SA^1 >^INFIL-1 B20H.HIN M3 pole (Debyes) x z Total y >int-Chg -3.182 -1.057 1.088 3.525 0.031 Hybrid 1.140 -1.028 1.536 Hybrid 0.000 0.000 0.000 0.000 im -2.041 -1.026 0.060 2.286 'perChem log stop - Tue Aug 01 14:08:02 2000 (perChem log start - Tue Aug 01 14:06:54 2000 igle Point, SemiEmpirical, molecule = C BINH.HYPER\BINH\DPM0I\B2\KHA0SA-1\HINFIL-1 B20CH3 HIN ;13 pole (Debyes) x y z Total )int-Chg -4.305 -1.595 0.472 4.615 ' Hybrid 0.990 -0.898 -1.370 1.914 : Hybrid 0.000 0.000 0.000 0.000 jm -3.315 -2.492 -0.898 4.243 YperChem log stop - Tue Aug 01 14:07:02 2000 yperChem log start - Tue Aug 01 14:00:28 2000 igle Point SemiEmpirical, molecule = C.\ElNH\HYPERB!NH\DPMOi\B2\KHAOSA-1\HINFIL-1\B2CH3.HIN ^3 pole (De byes) X z Total y )lnt-Chg -3.854 -1.151 0.867 4.115 1.019 -0.597 -1.358 Hybrid 1.799 Hybrid 0.000 0.000 0.000 0.000 jm -2.836 -1.748 -0.491 3.367 /perChem log stop - Tue Aug 01 14:00:36 2000 /perChem log start - Tue Aug 01 13:56:53 2000 igle Point,:SemiEmpirical, molecule = C\BINH\HYPER\BIN yi3 z Total pole (Deibyes) X y 0.887 3.842 )int-Chg, -3.481 -1.362 1.780 1.014 -0.553 -1.354 Hybrid 0.000 0.000 0.000 0.000 ; Hybrid -0.467 3.158 -1.916 -2.467 im /perChem log stop - Tue Aug 01 13:57:00 2000 /perChem log start Tue Aug 01 14:03:49 2000 igle Point, SemiEmpirical, molecule = C:\BlNH\HYPER\BINH\DPMOI\B2\KHAOSA-1\HINFlL-rB2F.HIN ^3 pole (Debyes) x y z Total )int-Chg -2.066 -2.166 0.980 3.150 Hybrid 1.075 -0.571 -1.340 1.811 Hybrid 0.000 000 0.000 0,000 im -0.991 -2.737 -0 360 933 'perChem log stop - Tue Aug 01 14:03:55 2000 'perChem log start - Tue Aug 01 14:01:20 2000 gle Point, SemiEmpincal, molecule = C BlNH^HYPERB;NH>,DPM0rB2,KHA0SA-l HINFIL-1 B2CL HIN /13 pole (Debyes) x lint-Chg -3.139 Hybrid 1.489 Hybnd 0.000 y z Total -1.621 925 3.652 -0.778 -1,317 2,135 0.000 0.000 0.000 -1.650 -2.399 -0.393 2.938 :hem log stop - Tue Aug 01 14:01:27 2000 :hem log start - Tue Aug 01 13:57:50 2000 Dint, SemiEmpirical, molecule = C:\BINH\HYPERVBINH\DPM01\B2XHAOSA-1vHINFlL-1B2BR HIN (Debyes) x y z Total :hg -2.296 -2.070 0.973 3.241 rid 1.159 -0.605 -1.339 1.871 )rid 0.000 0.000 0.000 0.000 -1.137 -2.675 -0.365 2.930 :hem log stop - Tue Aug 01 13:57:56 2000 : h e m log start - Tue Aug 01 14:02:35 2000 oint, SemiEmpincal, molecule = C:\B1NH\HYPERB1NH\DPM0I\B2\KHA0SA-1\HINF1L-1\B2CN.H1N (Debyes) x y z Total :hg -0.947 -2.826 1.080 3,170 )rid 1.774 -0,888 -1.287 2,365 xid 0,000 0.000 0.000 0.000 0,827 -3.714 -0.207 3.810 2hem log stop - Tue Aug 01 14:02:42 2000 Chem log start - Tue Aug 01 14:06:01 2000 oint, SemiEmpincal, molecule = C \BINH\HYPER\BINH\DPM01\B2KHA0SA-1 ,HINF1L-1\B2N02 HIN (Debyes) x y z Total Chg 0.744 -3.913 1.152 4,146 Dhd 1.579 -0.782 -1.118 2.087 brid 0.000 0.000 0.000 0.000 2.323 -4.695 0.034 5.238 Chem log stop - Tue Aug 01 14:06:09 2000 Phu luc 7: The tinh dien va mat dien tich t6ng i A4 : I M tinh dien ( Electrostatic Potential ) LT A4 : Mat d6 didn tfch t^ng ( Total charge Density ) 'Wr' • v ^ ^ , A4 : Tha tinh didn ( Electrostatic Potential) X \ B2: MAl-d6 didn lich tdng ( Total charge.Density ) ^'^ i I I f / ijL ^ •• \ V Phuluc : Pho IR IR Spectrum A4 § § § § ^J §, § § So song cm-1 IR spectrum B2 g § § §- § § So song cm-1 § ... 578 16 Thiophene 612 11 Trong ba hgp chai tren thi thiophen cd sir phan bd dien tfch dn dinh hon ca Dd dd thiophen cd ben hon , tham gia cac phan ling hoa hgc So vdi furan va pyrrole thi thiophen. .. 16 Thiophene 612 11 Tan Trong ba hgp chai Iran thi thiophen cd sir phan bd' dian tfch dn dinh hon ca Dd dd thiophen cd ban hon , tham gia cac phan ung hoa hgc So vdi furan va pyrrole thi thiophen. .. tha'y sir anh huong dang ke cua di vong thiophen thay the vong benzen D6'i vai c6ng thuc phan tu C,, HjoOS cua hgp cha't a,|3 -xeton khong no chua di vong thiophene , chiing toi dua cau dang co
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