%0 Journal Article
%T QUANTUM CHEMISTRY STUDIES OF ORGANOPHOSPHORUS CORROSION INHIBITORS<br>含P有机缓蚀剂缓蚀性能的量子化学研究
%A XIA Mingzhu
%A ZHAO Wei
%A LEI Wu
%A SUN Chenglin
%A WANG Fengyun Water Treatment Institute
%A Nanjing Unversity of Science
%A Technology
%A Nanjing
%A The Environmental Engineering Division
%A Dalian Institute of Chemical Physics
%A The Chinese Academy of Sciences
%A Dalian
%A <br>夏明珠
%A 赵维
%A 雷武等
%J 腐蚀科学与防护技术
%D 2002
%I 
%X Some quantum chemical parameters of Methyl triphenylphosphonium bromide?Carbethoxy 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 MOPAC 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 highest occupied molecular orbital(EHOMO ).The possible mechanism of inhibition was also been discussed in terms of the interaction between metal ions and inhibitors.
%K organophosphorus
%K corrosion inhibitors
%K quantum chemical method
%K PM3<br>缓蚀性能
%K 量子化学
%K 含磷有机缓蚀剂
%K 量化计算
%K PM3
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=AB188D3B70B071C57EB64E395D864ECE&jid=9F6E6EC8BA5BB62698F6640073DDD6E1&aid=6DD34F3B4871280B&yid=C3ACC247184A22C1&vid=F3583C8E78166B9E&iid=B31275AF3241DB2D&sid=A2745AA1110798CA&eid=AA5FB09E1F81059E&journal_id=1002-6495&journal_name=腐蚀科学与防护技术&referenced_num=4&reference_num=12