BO GIAO DUC VA AO TAO ALHOC PA NANG LE DANG NGQC THUY [NGHIEN CUU ONG DUNG MOT SO PHAN MEM TIN HQC TRONG HOA HOC HEU CO (Chuyén nginh: HOA HOU CO Mik sbi: 6048.27 ‘TOM TAT LUAN VAN THACST KHOA HOC (CBag wih dye od hia AL HOC BA NANG Ngubi hig dn khoa hoes TS. NGUYEN PHI HUNG. Pin biga I: 6.18. DAO HUNG CUONG 1S. LE TH LIEN THANK, Lag vin dge bo vi HN ingen La vt ‘ip tac s Khoa Hoe hap aioe Ba Ning vo ashy 7 thing 08 nim 2911 (C6 him da an vet + Trag ti Thing tn: Hoe a, Da hoe Ning ‘Thu vig eubng Bi hoe Sup, Dai bge Ba NingMopAU 1.19 DO CHON DE TAL ‘TS bude vo AY nguyen a db) ahaa cag a vide img ng ng nh thin (ENT) vot fe ah yw. C6 th i cho dd ay Using mii cin agi ng a tb in abn dg ue CNT wong mp Th yea di sing. Sy xim sip ely eng st ene ca ok oe Hn tr (HL) v0 eB co (HEC) des cho HC 2 thy ne vg to sia hig cho HHBC ph win man mney ing 6 sida ng dng sir tong hoa oe cing ng vt sng. Teng ah vu iin dy bo ho, ai hs Ho omg (7) a HEC gi ly at nt ce (Cle pin mesh Chemin, Chemolce, Chemicon, Hype, Gusta. hig ch dagen gg rng ‘rong dy a bye ma cn vn gta on, i tic fe qu Toit ut eo 8 dye nhl, gin ic ce phn dng ‘don gin np pe Wg Ab vi inh ye Ho Be Be ‘pit ib de dng eo phn mln my ah pe trong vik th ton od be long tn Gas. PC Gare, HyperChem, Mopac, esc. i dang skp cho ve api os be chung Vb ho Roe Hu Gt ioe ue ww Ke ‘hm, gi ching aay cg 6 ue shi thing tn vc phn ng ec thing wv bit ding Be. ding ho, hing v8 BE ti ng tu 4 pin img the, toa 9 ag Ig pin mg. Hom a, dys ud cos HBL vie ng rch a am ota ‘hug ding wn ee 6 ugg 69 cing. 49m, thom ia ‘hin gar PAS IR, pS NMR. ing dae ae di Vv, ‘al he nang ng dg cn ee pd mea. hp vo nghion iu 1 hut bs hes chung vi bode hu co mi i in dang ch tide ‘Ce uy lt pin ing th vot bp cl ov de it el en mgt pn ng og elspa pn amken due sit dg mid toe sins dy Hose a eo. OS ‘aie Khon ee cia hing phn th, co ch mt i phin ng cg scp vo pi wank. Tay aid cho in ay, c6 hi ib 3 ig 8 gp hc ta 1 hn hing gy It ei. Cie pba dea dng tg te [HHL ogo vide x dah cu ue va aa ree than S HALT eda 1am sing iu occa pin ng ot oe, gi ch ing in fe guy lat a he, Rid ct gah an ete gh Hon thé a, HHLT otn tye hijo mgt sb nghién ci mk de nif Kings Tam dpe nb yds mat ud io st ic hop ee cya ip, Sc bop cht ag pa 6 in ak ain. Vek ahing do te, ching tt cha EF an ge thie eit ing dng mt phn mdm tn ge trang hs ge ewer”“rong pm vy ching pring gi cg lng ct ha pba mn a fgg 1 cy dng 6B HyperChom + Gass vo id in fe cg hep i Ao se Ub ning pin ng thé lei, an ee thing 9 ah ong dog oe, xe dn ov eb cin meh phn ng in Be how 2.aye nicu Nomi cow ‘Ve wi iu did ef eng hic eu to cia fe ep cbt bow oo ‘rong ing gan 20 80 Ko st hat yl th cleo in ech chit ec. fe di cic thing on i, ig 8 a Yo ch phn ae 3 hc hms ny ain md pin go ie co Pin ch cq a ex i guy a i nt hl in iy oh cin. EB eng to thing tn ca it mk tye nginx cng bpd. 3. DOL TUQNG NGHIEN COU = Cle dng the cl tg cin che Bap cht Au ew the an aco, aoa pti, Co ché es pin ig cng electephin cia HX ot X BF, CL Be ¥AHGX (1X B.S, So) vo doeacbon King. 4: PHONG PHAP NGHIEN COU ‘i dung phn in Hypercem v& Gaussian pie cn vb sca, bo gi = ing eo crane in gn nb 8 Be it shade gt Coons ih ink pheog pp es ain hn cee a ec pao hip nding v5 i ih ep ‘ng ple be Cams 8 epg ip oh sth HF ME, co pia eu ts ng hg, it le cla ee mena pe DE da ng gh a a pe cing ng ie Wt 9 in um he 63g, eco VD ing arg one ag iy ih ng ene id An ae, £5. NGMIA KHOA HOC VA THY TIEN CLA DE-TAL Sp tg ee one pi ln ing HLT 8 ko i i aon ei cv, ing 1 i gy dee vn sa Chon ct ie ccm phone hp Rm co x 60 pt ght ng ie a depen Hypa, sin Xe he am ng co cl nit cin ss a te ph in Sa he nde Hon cho i et hin i, tig it ng. ng ne a mi phi ng =Kle op vo may a ae ce hg ag Wcb> hl, ng i ihc i he pin ng a. a de Tha A gu i i tn lpi ve coat png cg begin pn ek. «cau TRECLUAN VANi is gl cpa in ng Aa am Lh a pa ae. Pb a dng chi pen 3 chon Chong Tdag qu bc te beg (Chaoms2 Hii nie inv phon hp agin cia CCraong 3K qh veh ai (CHUONG 1:T0NG QUAN VE CO SOLY THUVET HOA HOC LUGNG TU" LT Harn 112, Ham sinc bah electron 113. Phung in Scheidinger 1.2. Ch a crag tn wh elton Bn ca 1.2.1. Ch bin va tgng hi bi iba eto 122. mp him ceca 13. Cée phaong pp a trong ha he heya 13.1 Phe pip hi inh mph semt-emprcal 13.2. Phuong pip tinh tied bint. 132.1 Phuong phip nang te hyp Hanvee Fock Maree Fook Sef Costes Fed) 3 poe ink Rothe 1.2.2. Phas php hi loa 132.3. Plana php ume i Bh (Cofiguration interaction, a 1.8.24 Phaong php chim gre (Coupled Caner CC) 133. Thay pho him mje dp (Demity Functional Theory, pen) CHUONG 2: HENGHIEN CU VA PHUONG PHAP NGHIEN cCU 24. Tag quan 8 agin ce 2.1 Git hia ang ‘Wag phone pp We neh, Homan Bose ching oh ge pn ng cig Bop gta HX (Xe F CL Be 1 prope (CHLCHCH, eng ph Kh cSng ta theo guy he Marta ae rong pl dng eh Ngo ra, ent ae daar jn dik sy icp io i dt cht cbt aha ong pha ch py it cin pn ng Gi it ay ae ng (CHYNM > CHNH,> NH, VE ty 3 Xe me ay ain ER (CHAM, CHINE, NI, CAN, (CALNE EHD ‘ia tsa ing MPS cho ayPhin (CHAT) CNH [NHK [GN | GaTONE | CaN “on -n -aT |-omse iF | 08 [are ‘ie [0055-0009 | apaT|woost [ose 028 i N “athly KE ge iol lng MPS Rh hie ‘VE Xs i hing quae a odin hw vag 2 ‘ng i wt nn oe pin aii, Pauw He GaN ages saa 0st ‘Vong bnzen Im glam mi & dia Wh wen nguyen nt, ‘zc alin oh ho coi, 3622. Tonb dn mt ca deh cd a co Be + Si phn dn ohn nen treat rong hd been ia nue meth tc gn nha ol 1 ‘Dang pha mx Hypechem, nda ni Ko sf phin a Nia + ign oh ta ce nguy W casbon 8 tC Ca Cin om 0 i wef CC, do se in ecwopin wu ea da ‘tg ee my. lu nly hot ttn pb bop 6 ah ‘tn te yw guy ci ving bez, ‘+ Didn ch cin, Sin kA CX tae akin nz git 1 inom ot i ea de nga tC awe vous 1 65 cho hy eh ning tay eX tee tC ing te shin eloctopbhin KS how nit ao wh yh hae AdeCH va nhin Tye te leptin hing ty Weak. = Sr pn WS i doh we nguyd ee cston tong ha beazn in insult min hn hen ch eg 2: ‘SNE | Sen dig ik wn gun Wacko omg ale ‘bp pin ia teh rn nguyen carbon org hin Bezen cia ae i lin ale nt gn nh hol | A gu th ge nh = r ele pTe l= ea] = S] Nba [Sin 6S ig uh ate guy cco women T) Coon | 036 | ost | -ar2r | 066 |-a.I8 | 9088 1) asx teseo 7) coo, ons | aoe [GIT | op@ [ars amis 1 epee] se 3] CHO [0201 | nose | -ari9 | 070 | -a.19 | ans Tc | ONE .T08 | Boe | O05 TNO; [OaTO | ONT [aa | oO [are | aT 2) Ga | apa Gor | oaer fo. 3] ome one [aoe [ons | aor [an ame 3) NH | amas aor | aa | 01 + Di ih Wa fe nanyn i eon & WE Gy Cm bom = NCH [anes Gus om | ons neh ev a ,C doe hn lepine dnog vio che vt CC Dia yin tn pl gp ing lain ho ty vd gy lad ca vg hemes, ‘32. Si'dyme phn mm gassan 08 trong od bg ewe 2 Me pin ting CH =CHCH, wt HX rome TF Che) S21. During IRC phi ing CH CHC I Tea d@ phn tng (amu) inh 21: Mpg dg IRC ci a ng phn ng ig i mc mg gta HX va CH=CH 412.12 Hin ie ee i phn rm ng phn ng ‘Ec galt ws oh ie che wang th cr wt dg phi ns cla HX vt CH.=CHCH, (rng 6 Xda ot B,C. ae i wong inh 32:33 v8 34. Ngo, Mah Bo topo (STP ace he bas pn la cag aha te pan ng ol wai ‘hp HB i a, on tp rd HF ag phan ing ‘1 eb thin chung pie Khse va rong dang ch, ut ‘nh pia ng cfg Bop HX (8 FCI Be) wo popes oes at SA théeg ergo hi cacocaton ing. 3122. phan ing CHL CHCH, vt TX rome 5X18 0,8, Se) 22.1 Dung IRC vi inh be ae ang thi ef me rn ting pining Pn CH=CHCH, cla to Be 3 xeg vi do 56 ‘in ng TRC ng vi i cap won 0a HX va CH=CH, (20 3.7. ga be ST, IRC 9 Bin ee ans {hi cho thy, bic monome Kh tif xe aha 8H hn én mt phe mcg (Cx), gas hi Hing ming ag ng Bt (cag hl chay po ch re aha (15, v8 5) vA cut ng heh sinh no al sin pdm ag (SP, v2 SF). Nu 4s, ‘Phin Ging og HEX OXI 0, 5, Se) vo prope tone ph Kh ne tug te pia eng cfg HY (FF, Ce) vo peop on ‘ing pa, uso hi cacborton wang ga (1 i a — a) 2 Mak 7: Dione IRC Gog v6 mt bp tong SS (CHLCHCH a HO. HS. HS 3222 Minh hp ea edt phin rn dng phn ing Kt qui ti win Boe ec ane chil choy ip ih = ‘hy A fink Bae efe sto phim chek vA pp glen pain ing (CH=CHCH: vi HX rong 85 X IO 8. Se) 6 mi un Bune hing de i hs rong Hn 8 58 v8 310, 3223, Dy lea mds da be rangi eb mit v6 meng 1224 Cie gi inhi ding dng ho ee hing vo db ech phn igo pha bt ‘Bing ts ie itr abe dg hello v3 Ag oe Se phn sng car's How [Hou | HSI [ SGD | SA | HAT soo | 740 | 20727 ant | 23230 | 20.89 13.304 | 8906 | 22.005 | 19,25 | 24368 | 21.8 ry AG | 2226 | 1979 | tases | 7a96 | 3057 | “10459 ‘as | 2969 | 209 | -2es2 | 2482 | 2999 | 2090 ‘G%| amos | ons | asst | aan | 4203 | 400 “aE [sash | s5997 | 44354 | suas | s7964 | 46357 ag" | enar2 | esazi | sazza | euaas | exon | S081 Mb | an | oni7 | ooo | o4oo | oss | OF 2 | sae | reue | Loe | ase | SRE [AE a | "3s | "a || 2 | 29+ Soc phin ing HEX (X08, Se) vio CH.=CHCH, Miah 341: rch phn ing HIN (XO, 8, Se) > ‘cH=cucH, 41225. Ng stl phic hp HEX (X= 0.5 Se) ¥80 ctimcHcH, Phin og cing hap HX OC =O, S, So) van CHasCHCH xy ‘hoo ng Ke: tng gn phe Markoni has 10 hung sn phim aml — Maskovior hung I. Ce tng 8 aig ng v dg ge ia pin ng ba na mic i to vg os ph Markoaioy a8 i cb ep tang de Te 4 tn pin ing py the vo thea gu nh to pie cht at dag (TS).Toag be Ue nn eng hyp io CH=CHCH Ho, HS va. HSe tbe 6 pin og theo ng 1 A ng ‘hp HSe in ah cathy ot HO. Ci tc a rage Phin ing ng wi mea wng te rong chai gph ng 1h a ag mt pe x ig hic day a ne ‘eg th hay bp CT), Kdag 6s think wen eo pin ‘teu gin cchocton ing 1 wong pi ing tne KA[KEP LUAN VA KIEN NGHY ied phdn mn Hyperche: 1. DE minh ta Hn dab ca cSe phn dns, di, eons ce pi 5. Te 468 sane gf tay ho vie ‘so lu c,h ct ea ee pn tn ge xno, 280 so ah baz ci mj bain ton me ga ia ee tap dlr how co 6 vag hom. Gi ht pp ‘ing eon hig ing Siedamg phn mim Gaussian: 53. def wang th in pin gsm m6 tb eve gua Jum oe pin ing Tih os ae ee di toms mit dog ah AH, AG, AS ng cf dine Bog oe yng we Bk. bo hin ing i ge. Pin ch doe mb quam hf gia ee i tong i diag a ta coc cin pi ig 5. Kho sit that phim mg cng eectopin ci cc HX OC = F.C, Bey hog HY (Y = 0.8, Se top prope. Co cd it ‘hin ing cing elsophin cin cle HX. boge HY ve pn (CH=CHCH, shin chars ds iy rong tan Kt gu i tony Phin ing eg bop IX Rofo pope dy theo Ba ‘rg Use nas: ng io in pln Makoto (hang 1) ning io sn pln as ~ Maskowikov Gung Th Cie haga aig ing og ea pn eng a nn se 4 eta cho vie to sia ph Makowski ep tone Te d ate pin ng pb due vo we ca gu ah tn hic etn ae cS) “Tog te ni ing hop vo propen I HE, HCL a HBr th i 4 co ph x a, sin psn Bn cng nu tbe 4 phan eng tewing bop HB Ben abt, cb hp whi HE “Tonge ia cg po pop BHO, MS vA Se he 4 phi ing theo bung 1 8 v6 bg hop H,Se 1 hi, tn ‘hip met 0. Bip once Kip i ha Hah inh ae mie pc ‘hung (Cx. qual hing ro gang ing ha rare hi cy po lt de aha (TS, TS) cai cng Bin tah si pn ag SP a SP, ibn nght DE i cbt phic ida md ng tho ing ing dng pn ni chayén ding we me ht an a ain. Ko 1. Cla rc, 9 bn ia fe pect tg thi cay tip i hin tn a ag. pice coc ping a oe 2. inch ic lt nae tuo he i 5. Si dng be dn 1 hy 8 dn Ag ge gh. Ec np tage gb de ching sty