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II NGHIEN cuu & UNG DUNG 1? SU DUNG PHAN MEM HYPERCHEM 8 0 10 SO SANK DO BEN G I C A CAC DONG PHAN H C U CO m Nguyin Minh Thio, ThS L6 Thi Thanh Xudn, ThS Ly Huy Hodng Tru&ng Dgi hgc Ddng Thdp SUMMARY[.]
II NGHIEN cuu & UNG DUNG 1? SU DUNG PHAN MEM HYPERCHEM 8.0.10 SO SANK DO BEN G I C A CAC DONG PHAN H C U CO m Nguyin Minh Thio, ThS L6 Thi Thanh Xudn, ThS Ly Huy Hodng Tru&ng Dgi hgc Ddng Thdp SUMMARY Apply Hyperchem 8.0.10 software is the huge calculattion software in chemistry It's easy to optimize the structure, to calculate many useful parameters, which we can't define exactly in experiment or in handicraft calculation In this article, the heat of formation values is collected to compare, to explain the duration of many isomer types as structure isomers, position isomers, and so more as determine the dominant product Keywords: HyperChem 8.0.10 Software, durability, isomers Ngdy nh^n bdi: 20/6/2014; Ngdy duyp ddng: 30/8/2014 Liu nay, tim higu vg vin dg dO bgn cua cic chit nhu: ning lupng bl mit, phd IR, UV, cic dao hpp chit ddng phin cua nhau, GV vi hpc sinh chi dOng nhift, dO dii vi ning lupng lign kit, nang lupng danh gii, giii thich mOt cich trto tupng vl tuong HOMO, LUMO, sinh nhift tic hinh hpc qua ciu tnie mi thilu cic sd lifu thuylt HyperChem 8.0.10 li phign bin phin mIm mdi phye dl giii thich cho vife tim hilu, tinh toin sd nhit cua HyperChem Nd md rOng thgm tinh nang lifu li vin dl khd khin DO bin ciia hpp chit li ylu mdi vio vi tri diu cua minh Diy cd thi xem nhu mOt td quylt dinh dgng tdn tgi cua ddng phin nio kiln triic md vi ning tuang tie ciia HyperChem ty nhien, vdi lupng nhilu it khic ciia cic ddng vdi eie ehuang trinh khic nhu Excel, Word hoic mft phin ed dO bin khic Vdi mOt phintog,sin chuong trinh thft ba vl Hoi tinh toin phim tgo uu tign hinh thinh hop chit bin ban Giao difn ciia phin mIm Hyperchem 8.0.10 cic hpp chit ddng phin cua (hinh 1) dupe thilt kl dk ed thi thao tie dl ding Sir dyng phin mIm Hyperchem 8.0.10 xic Khi ITnh vyc Hda tinh toin phit triln, cic nhi djnh sinh nhift cua m$t chit nghign eto da tao phin mIm tinh toin hto dyng, dl thao tic, tich hpp nhilu ly thuylt khoa hpc nhu co Bk xic dinh sinh nhift ciia mOt chit (gii sft chit hpc phan tft, cic ly thuylt bin kinh nghifm, co bpe dd li etanol, edng thftc phin tft C^H^OH) bing phin lupng tu da phye vy die lye cho nghign eto khoa mIm Hyperchem 8.0.10, chtog ta ein thyc hifn cic hpc ndi chung, ITnh vyc hda hpc ndi rigng Bii bude sau: vilt niy trinh biy vl sft dyng phin mIm Hyperchem Bude Vi cdu ti-iic ciia chdt 8.0.10 tinh toin, giii thich mft sd vin dk lign quan Trong giao difn ciia phin mIm Hyperchem, din so sinh dO bin ciia eie hpp chit ddng phin, dya edng cy gdm nhilu nut cdng cy, ta nhin trii chuft vio trfn CO sd nhift dOng hpc "Ddng phin nio ed sinh cdng CM vi Q trgn cdng cy, rf ehuOt Ign nhift im hon thi bin horn" hinh lim vife, nhin trii ehuOt vi kfo, thi dl vg mgch eacbon C - C (nguyfn td mie dinh li C chpn edng \ Gidi thifu phin mIm HyperChem 8.0.10 Phin mIm HyperChem l i mOt nhtog cy vg) Tilp theo, ta di ehuyin eh uOt din bilu tupng phin mIm chuyfn dyng Hda tinh toin tft trude I h-gn edng cy, nhin trii chuOt dl chuyin den Phin mgm Hinh Giao di^nphdn mim Hyperchem 8.0.10 HyperChem dl sft ' • i Fi MtWi '' Thanh tieu de l H y p » » m • (untHled) dyng, md phdng , 'pit £dit Build , Jelec) fiupisy Compute Anni2UtH>nt Sq[i|3t C«acc Udp Thanh Menu lua chon ciu triic 3D cua A K I O I D I C N I O I X I QltflH »ltl»l?l Thanh Cdng cu hpp chit, tdi uu Man hinh lam viec j hda ciu triic, tinh Thanh trgng thai ^ CuftOfnizethe >fogr«m i^F'^ifrr^ ^ „.,,.„.„,„,.,„ , toin mpi thdng sd "/Mf'wAmyPhuang phap tinh lign quan din hpp '"•fPT" 26 • TAP CHf THlfTBIGlAO DMC-sd 109-9/2014 NGHIEN CUU & UNG DUNG II Trong Menu Compute, chpn Geometry nguygn td sip vg thinh O, rdi di chuygn vio hinh lim vife, nhin trii chuOt, keo, thi dk vg lign kit C - O Optimization , hOp thogi Semi-empuical Optimization c xuit hifn Thilt dat Algoridim, RMS gradient Nhin Ok dl bit diu qui ninh tdi uu hda ciu tnie Nliin vio Thanh trgng thii, ta thiy sy thay ddi NIU mudn chpn vg cic nguygn td khic, rg chuOt cic gii tri ning lupng Nlu thiy Conv = Yes, qui li bilu tupng cdng cy vg, nhin chuOt trii lin vio trinh tdi uu hda hoin tit NIU Conv = No, qui trinh edng cy vg, bing cic nguygn td sg xuit hifn, ta nhin chuft trii lin vio nguygn td cin vg dk chpn, rdi tiln tdi uu hda chua hoin thinh Bude Xdc dinh gid tri sinh nhiit cua chdt hinh thao tie vg nhu trgn Trong Menu Compute, ta chpn Properties , bfp D I hoin thinh ciu true ciia phin tft C^pH, ta thogi Molecule Properties xuit hifn Nhin Details dk cin thgm H vio cic vi tri cho diy dii Trong Menu Display, ta chpn Show Hydrogens dk cho phdp biln xem eie gii tri Gii tq sinh nhift (Heat of Formation) thi nguyen td H cdng thftc Thao tie thgm H nim hOp thogi Enei^es at Absolute Zero xuit ed thi thyc hifn bing nhilu cich: nhin ehuOt trii hifn nhin vio Detail trdn etog Gii tri sinh niiift lin vio bilu tupng )|f trgn edng cy, hoac cua Etanol li -56.96757455 kcal/mol nhin trii ehuOt lin vio bilu tupng edng cy lya Moteculc Prwaties ^ chpn (5) Nguygn tu H cung ed thi thgm tft tft vio i| Xyttdirmm ( o i q 1-143824 bing cich vg thu edng nhu hutog dan d trgn TOUEMV (0 (-143824 \uUmi IMdt_| : i^vfl^^ji^,., Ij^pi^A • 9-^ H H ' t^ Entapy (0 FneEnew ( [-143824 :HailCôidtr(0 i DpobMonert 0ôiiL-| ã:, r |1.449 DitMi MA-I |r.e23»ao5 kcl/l&moQ XMA~ I \\ '••••' r-Ejit ) J i Ene>gies I t Absolute Ztre EntfgieiTotd EnHV 1-14382.44321 kc^Aml BnfngEneriv |-77a3185746 kcalAMi HMtofFonnalion J-5E.SE7574S5 ~ kc^inol Elediorac Energy |^04G&42185 kcd/mol NudtacEneiai kcMZ/rno ^£085.97863 11 MP2EnefB> • Conel Eneia> fc'iii'-feioi^-iJ^y&i'Alvioia ^iNio!)"-!£l«lHijy*i«irtJUfil\ Oelait-I kcal/iMl kuVMAhg DeldL \ RMSGiafert Hinh Cdu trdc cua etanol dd dugc toi uu hda Ta ed thi xoay ciu tnie, di ehuyin vi tri, phdng to hay thu nhd dl dl quan sit bing eie edng cy »C>|Oj«f>|^^j Hoic thay ddi dgng biln thi thinh dgng Ciu - Que, dgng Ong bing cich chpn Display -> Rendering, thilt dit tiiy chpn cho Rendering Method (hinh 2) Bude Tdi uu hda cdu true kcdtaVdig j kc^mol j kul/mol ZmntVbEnergi |0 Unit I ked/mol "Qg""! ^j- JjfaaiJMô;Hfe^tJ-ãã^^atUfc1^^^^!ã