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pHnN KHoA HocKfTHUAT HOl TicHH0A, ri uAstitnHocutr NAM VIETNAM ANAT.YTICAL SCIENCES SOCIEW ISSN 0868 - 3224 Trc12 !g!!i phd.nttch I!9a, L! ud Sinh hoc _ Tdp 12, 56"4 /2007 cAU TRUGELEGTRoTTI GUnM9T so oAIrIXUAT2,5-DIHYoRoXI AXETOPHENON AROYLHI€'RAZON L|ENQUANOiN XXI rINruC " ' '!', cAy[.rccHEArunrOru KrMLOAI Cul cHuNs EAhbdsoan4-7-2007 Phe* VAn Nhi€u, Vfi phtrong Li€n, Vfr Minh TAn Khm H6a hge,Dai hp Khoa hgc Tt nhiin - Dai hoc Qudcgiq,Hd N,,i SUMMARY ELECTRONICSTRUCTUREOF SONIE2,5-DIHYDROXY ACETOPHENONEAROYL HYDRAZONECOMPOUNDSAND T'HEIRCORROSION INHIBITORSEFFTCENCY Sotne2,5-d'ihyd,roxyacetophenonearoyl hyd,razonecompound,s houe been stud,ied,by the inhibition of copper comosionin 3M nitric acid solution The structure of some2,5-d,ihyd,roxy acetophenonearoyl hydrazone compound,swere optirnized by using the AM I method,and caculatingby the zINDol method,of the quanturnchemicalprogram Hyperchem 7.0 Resultsof the abouecalcurationis coord.inatedwith inhibition efficiency(p) that is d,eterrnined, by erperirnentation and both are applied' to statgraphics 6.0 software to carry out linear regression r.ud oAu xudt 2,S-dihytlroxi axetophenon aroylhidrazonc6 An monkim lo4iIi sy ph6hu! kim lo4ivd hqp ndngd6 l0-5M kim t6crlQngl! horicria m6itrudng.SpEnmon Cdncri vdoc6utnic crjac6chgpch6tvd co sd d6gdyra thiQthAiro lon chondnkinht6 thiigi6i [4, cia phuongphdpbrinlugngtti chringt6i tli chOn 5J N6 ldmmdtmdt mQtkhiii lugnglor kim loqi, ttii uu hori hinhhgcbing phuongpfrepnV f vdtinh nhrmgthi€thAicdnto ton hondo thi6tbi h6ngp;6y cricth6ng sri lugngtri bing phuongph6pZINDOT bdi sp In mdn.phi t6n cho vigcsfrachita,thay phdnmdm HyperChem7.0[5Jdd tinh toan thiScdcthi6tb! h6ngcdn lon hon nhi€ulAngiri tr! cho mQtsO Oin xu6t 2,s-dihydroxiaxetophenon kim logi dirngd6 ch6 tpo chfng Dii g6p phAn aroylhidrazon (goitit ld hidrazon) khdrcphpcthi€thai sy 6n mdn kim lo4i g6y C6cth6ngs6 thu rtugctir rfnh toiln k6t hgp vdi chringtdi ti6n tr{nh nghi€ncfu kh6n6ngric ch6an hiQ.usudtr?cch6 (P) thyc nghiQmctuqcdua vio mon kim lo4i cia mgt si5din xudt 2,S-dihyclroxi phAnmAmStatgraphic 5.0 dti thpc hignph6ph6i axetophenon aroylhidrazon quidabi6n II PHUONGPHAPNGHIENCUU ril KET QUA VA THAO LUAr.r Nghi€ncriu sg 6n mdn kim logi Cu trongm6i Cdc phin tt hidrazonmd chringt6i ti6n hdnh trudngaxit HNO33M vdi chdtric chtita m6ts6aiin tinh torin bao g6m: 32 Bdng2 Mdt d0 ili€n ttchtr€ncdcnguy€ntci PhAn tri Zorc=ct zN(-NH-) Z1{(C=N-) P(e6) tim m6i Ii€n hg giira c6utr0c vd ndngfc ch6an mdn cia c6c hidrazon Phuongtrinh h6i qui c6 d4ng: P , - =F ' LKux, + const I -0,127 -0,129 -0,137 55.,9 -0,397 -0,I 55 -0,122 56,,9 J -0,397 -0,I 54 -0,123 51,9 -0,456 -0,148 -0,122 65,4 -0,400 -0,163 - , 11 '64;9 -0,127 -0,129 -0,137 70,6 -0,399 -0,154 76,t8 -0,399 72,r5 -0,400 -0,I 53 -0,163 4,121 -0,122 - , 1l 84,i2 l0 -0,410 -0,l5g - , 1l 88,:i ll -0 ,1 -0,129 -0,132 68,it l2 -0,394 -0,154 - , 1l 88,2; t3 -0,397 -0,1I g 67,41 t4 -0,409 -0,I 53 -0,157 - , 1rI 86,3r t5 -0,400 -0,l0g 82,2:, t6 -0,456 -0,163 -0,149 -0,117 76,'7 J l7 -0,413 -0,r58 -0,1r I 89,5 l8 -0,419 -0,159 90,5 l9 -0,403 -0,157 -0,1I I -0,112 20 -0,410 -0,r 58 81,7 -0,1I I ,I Trongd6; Zo p=ct,Zy r_ug-t, ZN rr.=u)ld mdt d0 iliQnt,ich tr?nnguydnft O vd N o cdcvi tri tuongung P(n h hiQusuh tc chi dn mdntheophuo,ng phdpiliQnhod Trong d6: P11:hiQusuSt tic ch6 dn mdn theo li thuy6t k": hQ sO trOi qui cria phuong trinh; xn: c6cyiiu ti5hdi qui l HiQu sudt r?c ch6 php thuQc vdo ylu t(;: ELuMo,Euouo,S, p, Ee, ZNu,ZcN P : -280,43 - 9,91*Eruvo+86,22*EHsys + 0,64*5 + 2,84*rt4,024*EB_ 3, I 5*Zyg -722,27*ZcN 0) R2= 0.875 Bdng P7pvd P1.7,tinhtheophuong trinh (l) Phdn tri Nh6m PrN Pr-r 55,9 ,I 56,8 46,7 51,9 42,2 65,4 52,4 64,9 51,2 70,6 80,6 76,8 85,8 I II 72,6 84,2 87,4 l0 89,5 85,7 ll 68,5 66,0 l2 l3 88,4 71,7 67,4 61,7 l4 86,3 95,0 82,2 87,3 Theociic tdi liQu[l], [2], [3] ta th6y,trongs5 ciic th6ng s6 c6u trfc cria c6c hidrazontr6n thi c6cth6ng s6 Erqr6, Elur,ao,mdt ctOelectrontr€n c6c tAm hrip phu (-NH-, =N-; -OH) 6nh huong nhiAu d6n hiilu l5 sudtric chtianmon Cu trongaxit HNO33M l6 76,7 65,4 Tr€n co sd c6c ktit qua tfnh toiln lj thuyiStbing phAnmdm HyperChem[6] vd circ giltri hiQusurAi t7 l8 89,5 90,5 88,0 95,5 I9 81,7 76,3 20 83,r 78,8 bio vp thpi nghi€m (p;, ki5t hqp v6i phAn mdm Statgraphic5.0 thr.rchi€n phdp h6i qui da biiin dli3 J.l III 76,9 76,5 16 76,7 87,3 72,6 71,5 t7 89,5 84,2 80,4 l8 90,5 l0 86,8 90,3 88,5 85,8 l9 81,7 77,3 il 67,5 77,6 20 ,I t2 68,5 88,4 8r , l3 67,4 67,9 l4 86,3 87,7 82,2 82,0 l6 76,7 78,3 t7 89,5 85,4 l8 90,5 86,4 t9 Et,7 79,3 20 I, 77,0 II I III t5 HiQusu6tfc chti phg thuQcvdo y6u Tir cdck6tqudtr€nchothSy: D{c di€mc6utqocta c6cd5nsu6t2,5-rfihyrlroxi axetophenon aroyl hytlrazonc6 inh huongnhidu
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