\ /, , T jl TlCl{rr^ -j ilt-i ffis 'rgr{is$c$ HQl KHoA HocKTIHUAT IHAN riGH HtlA, ri uAsNHngcu6rNAM VIETNAM ANALYflCAL SCTENCES SOC|ETY r$sN -0868 -3224 Trg 2004 HA NOI Tap cht Ph6.n tr,chH6a, Ly ud.Sinh hoc - Td.pg, s6'4 - 2004 NGHTEN CUUSUTUONGQIJANGITACAUTRUCOIFr.r rfi VAKHAruAruc UccHE.Aru ruoNc&a oAypAruxunr PYRIDIN D€n tba soan 31 - - 2004 Pharn Vin Nhi6u, Vfr Phddng Li6n Trxdng Dai hoc Khoa hqc TV nhi|n Vfr Hirng Sinh ViAnHoa hoc cong nghiep SUM}IARY STUDYTHE CORREI,ATION BETWEENELETRONiCSTRUCTUREAI{D INHIBITOR EFFICIENCYOF PYRIDINEDERTVATIVES Using inhibitors to preuent metals from corrosionis a simple and uery effectiueway Howeuer,the effectiueinhibitor for each kin,d of materials and certain enuironmentmust befound The researchon the relation betueenelectronstructure and corcosion(inhibited,) inhibition possibility on the basis of semi-quantumcalculation method combined with multiple regression,allows us to predict, eL'enfind the bestanti-corrosioninhibitors and, mahefurther plans for practical useand intlustries nrdoAu rrong trlng m6i tnrong cq thd Dd girim b6t Sr: en mdn kim loai ldm thi6t hai ldn kh5 khdn vd t6n k6m vd kinh rd cho c6c rhi cho n6'n kinh td qu6t dAn Nghidn ciru, tim c6c giAi ph6p ch6ng An mdn, bAo vO kim nghiOmtdng hop chdt rrc ch€'.cAn c6 nhr3ng bio vQkim loai phrrongphrip srl dung chdt itc che dang duoc rlng dung mdt c6ch rdng Trong bAo c6o ndy chring tdi trinh bdy kdt quA nghiOn ctu mdi quan h6 girla cau r6i vi6c srl dung thuAn loi vi d6 ddng hdn so v6i c6c phtiong phAp khdc Vdn dd trric diOn trl cria c6.cchat r1cchd v6i hi6u suat rlc chd an mdn cria chring [1, 4, 5] dat li cdn phii tim duoc chdt irc chd c6 bang phuong phAp tinh to6n b6n h-tongtr3 va hdi qu,vda bidn tinh toAn lj thuydt tnJdc Od iam co s& cho loai ld nhi6m vg c{p b6ch dat cho c5.c vi6c dinh hu6ng t6'ng hop c6c chdt c6 nhd khoa hoc Trong s6 c6c phrrongph6p ning rlc chd an mdn t6t nhdt hieu quA nhat cho hlng loai vAt li6u vd oA LA Bao cdogdm: , llghr0n cUu mor quan ne g"iuacau truc dien trl v6i nang r1cchd an mdn Fe mdi trddng HrS cua pyridin vd dAn xudt melyl pyridin cdLcvi tri khAc bing phtiong phdp OU: lrtong tt kdt hop v6i phrrong ph6p hr)i nlng ldm chdt rrc chd an mdn tol, thrrbng drravdo ti6u chi sau: - Chdt d6 phii on clinh (bdn) didu ki6n lim ric chd - Tao mb.ngbam chat rr6n bd mdt vat U"o uC "d., Dd che phri t6't qui da bidn C6c ydu to tr6n c6 srl li0n h9 chat chd v6i c6c thdng sd c{u tnic di6n tr} cria phAn trr PhAn mdm HyperChem ?.0 la Phdn Drr do6n n6ng r1c chd dn mdn cua c6c dAn xuat kh5.c cua pyridin PHIJONG PHAP NGHIEN CUU mdm ding dd thiet ke phAn tli t6i rJuh6a hinh hoc vd tinh c6c ihdng sd luong tr.tcua P5rridinvd c6c dan xudt ciia pyridin Ih phAn tu rat ti6n loi, d6 sii dung va cho ker nhting chat c6 kha nang ric chd An mdn qua d6ngtin cAy [8] Ket quA thttc nghiOmda minh chrrng die'u d6 Ngudi ta khA ndng rrc chd h.n mi)n 1- Trudc hdt cdn khAo s6t lua chon - t6'cdd dn mon g/m2h)Fe cria pyridin phrrong ph6p tO'i rlu h6a hinh hgc vh (R"o"" vd c6c ddn xu{t cria pyridin mdi phrrongph6p tinh phi hop cho pyridin vi trudng dung dich HrS bdng phtiong ph6p c6c clAnxuat cua pyridin Chung tdi de toi luong vdi c5.c mAu th6P :20 riu h6a hinh hoc vd tinh cActhong so iuong ( d = m m )b d d e i ' b = m m in d n g d d c h { t trl crla phAn trr p5'ridin bang tat ci' cac HrS: 3.0mg/1[a] r1cchd:5 x 10-3g-mol/l; phrrongph6p b6n h:ong tri c6 phfin quA thu Khi ning r1cchd in mdn cria m6t chdt mdm HyperChem 7.0 M6t so kdt phu thu6c vho thhnh phdn h6a hoc, cr{u duoc dem so sAnh v6i sd ii6u thr:c nghidm [71'iuou iiria t,rongc6c bAng I vd 2' truc phAn tt DC d6nh gi6 mdt char-c6 ktii Bd.ng Cdcg6c liAn hA| g ) .Gia cri crja he s6'tucrngquan (R) vA sd ydu td phr_iong trinh h6i,qui tf lQ thu4n vdi (hirh A, B), trlc ld'ph6p-hdi qui cdng chinh xdc hon s6'ydutdtdng Phr:ongph6p kdt hop gita vi6c tinh to6n h6a h"iongtrl vdi hdi qui da bidn dd khio s6t srr ii6n h6 dinh luong gllta cdu tric - hhd.ndng itc che rin mdn cria m6t ddy c6c hop chdt hrlu co, c6 thd cho ph6p tim dttoc c6c chat c6 nang rlc chd dn mdn tdt hon bdng c5.ch ngoqi suy tr) phuong trinh hdi qui fting'6) [3] i\guy€n Minh Thio, Hoa hoc cachqp chat di udng Chrrong b NXB GD (2000) t4l V.S, Saslri* and J.R Perumaredd.i**, Corrosion Science, Vol.50, No.6, pp.432.437(1994) i5l Reza Pavaherdasshii, Anti-Ccr:-osion Methods and Materials, y6T 47 No.1, pp.30-34(2002) [6] Corrosion inhibitors, Chapter 10 (2000) l7l CRC Hand,book of chemistry and, physics- A ready-reference booh of chemicaland pltysical data - Tgthod_ Boca Ratcn N.Y: CRC press,iSBN 08493-0478-4 (1997) [8] Hyper Chem Release7.0 for Windows, Tt phrrongtrinh hdi qui ta nhdn tha-v Molecular Modeling Sysiem, 4-etyi pyridin ld chat c6 ndng rlc che FTrrnernrrho T-^ an mdn tdi nhdt (td'c d0 in mdn R""- = 0.12937gim'zh) [9] Sfatgraphics6.0 for Dos frJ JU lJLrvuvv, rrru! ... cria pyridin phrrong ph6p tO'i rlu h6a hinh hgc vh (R"o"" vd c6c ddn xu{t cria pyridin mdi phrrongph6p tinh phi hop cho pyridin vi trudng dung dich HrS bdng phtiong ph6p c6c clAnxuat cua pyridin. .. dAn xuat kh5.c cua pyridin PHIJONG PHAP NGHIEN CUU mdm ding dd thiet ke phAn tli t6i rJuh6a hinh hoc vd tinh c6c ihdng sd luong tr.tcua P5rridinvd c6c dan xudt ciia pyridin Ih phAn tu rat ti6n... mdi quan h6 girla cau r6i vi6c srl dung thuAn loi vi d6 ddng hdn so v6i c6c phtiong phAp khdc Vdn dd trric diOn trl cria c6.cchat r1cchd v6i hi6u suat rlc chd an mdn cria chring [1, 4, 5] dat