全面腐蚀控制
全麵腐蝕控製
전면부식공제
TOTAL CORROSION CONTROL
2014年
7期
52-57
,共6页
咪唑啉%缓蚀机理%量子化学%密度泛函理论
咪唑啉%緩蝕機理%量子化學%密度汎函理論
미서람%완식궤리%양자화학%밀도범함이론
imidazoline%inhibition mechanism%quantum chemistry%density functional theory
以11种同烷基链长咪唑啉类缓蚀剂分子为研究对象，采用DFT中的GGA/BLYP方法，通过计算分子的前线轨道分布、电荷分布、轨道系数、Fukui指数等，分析缓蚀剂分子位点的反应活性。结果表明，分子的反应活性区域和活性位点主要集中在咪唑啉分子头部的咪唑环和亲水取代基上的杂原子；S原子可同时作为亲核、亲电活性位，缓蚀效率随分子中S原子的增多而增加；烷基尾链对其活性分布基本不产生影响。
以11種同烷基鏈長咪唑啉類緩蝕劑分子為研究對象，採用DFT中的GGA/BLYP方法，通過計算分子的前線軌道分佈、電荷分佈、軌道繫數、Fukui指數等，分析緩蝕劑分子位點的反應活性。結果錶明，分子的反應活性區域和活性位點主要集中在咪唑啉分子頭部的咪唑環和親水取代基上的雜原子；S原子可同時作為親覈、親電活性位，緩蝕效率隨分子中S原子的增多而增加；烷基尾鏈對其活性分佈基本不產生影響。
이11충동완기련장미서람류완식제분자위연구대상，채용DFT중적GGA/BLYP방법，통과계산분자적전선궤도분포、전하분포、궤도계수、Fukui지수등，분석완식제분자위점적반응활성。결과표명，분자적반응활성구역화활성위점주요집중재미서람분자두부적미서배화친수취대기상적잡원자；S원자가동시작위친핵、친전활성위，완식효솔수분자중S원자적증다이증가；완기미련대기활성분포기본불산생영향。
In this article, 11 kinds of corrosion inhibitor molecules of imidazoline with the same alkyl long chain has been taken as the research objects. Using GGA /BLYP Method of DFT, reaction active sites of corrosion inhibitor molecule has been analyzed by calculating molecular quantitative parameters,such as frontier orbital distribution, charge distribution, orbital coefficient and Fukui index. The results indicated that the molecular reactivity area and active sites were mainly concentrated in the head of imidazoline molecules; the head of the imidazole ring and the heteroatom on hydrophilic substituent were the main active sites; S atoms had contributed enormously to HOMO and LUMO; at the same time S atoms was taken as nucleophilic and electrophilic active sites; with the number raising of S atoms, increased the reactivity sites and the corrosion efficiency; alkyl tail chain wasn’t affect the active distribution.
