含P有机缓蚀剂缓蚀性能的量子化学研究夏明珠.pdf

14 6 腐蚀科学与防护技术 Vol.14 No.6 2002 11 　　　　CORROSION SCIENCE AND PROTECTION TECHNOLOGY 　　　　 Nov.2002 P 1 2 1 2 1 夏明珠 　赵　维 　雷　武 　孙承林 　王风云 1. 210094; 2. 116023 　PM3 , 、- 、 、(1, 3--2-) 4 P , EHOMO. , :, P π, . 　　　PM3 　TG174.42　　　 　　　1002-6495(2002)06-0311-04 QUANTUM CHEMISTRY STUDIES OF ORGANOPHOSPHORUS CORROSION INHIBITORS 1 2 1 2 1 XI Mingzhu ,ZH O Wei ,LEI Wu ,SUN Chenglin ,W NG Fengyun 1.Water Treatment Institute, Nanj ing Unversity of Scienceand Technology, Nanj ing 210094; 2.TheEnvironmental Engineering Division,Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023 ABSTRACT 　Some quantum chemical parameters of Methyl triphenylphosphonium bromide、Car- bethoxy methyl triphenylphosphonium bromide、Vinyl triphenylphosphonium bromide、(1,3-Dioxalan -2-yl methyl)triphenylphosphonium bromide were obtained by means of PM3 semi-empirical quantum chemical calculation method of MOP C 6.0 programs package.It is found that the corrosion current have certain relation to the net charge on fragrant ring of molecular and the the energy of high- est occupied molecular orbital(EHOMO ).The possible mechanism of inhibition was also been dis- cussed in terms of the interaction between metal ions and inhibitors. KEY WORDS　organophosphorus;corrosion inhibitors;quantum chemical method;PM3 　　 , , ,, ,Vosta 1971HMO , [5～7] .P , , ., . [1～4] , , , . . N、S