席夫碱基咪唑啉缓蚀剂的密度泛函理论研究

用量子化学密度泛函理论(DFT)中的B3LYP方法,在6-31G(d)和6-311G(d,P)基组水平上,研究了席夫碱基咪唑啉化合物BIA、BIOHA、BIMHA和BIMMA的缓蚀性能与分子结构及电子结构的关系,讨论了计算结果与缓蚀性能的关系。结果表明缓蚀性能与电负性χ、亲电指数ω等亲电反应参数相关性良好,最后用Fukui指数分析了分子中原子的反应性。可以认为缓蚀剂分子通过离域于苯环平面LUMO接受电子发生亲电作用与金属表面形成吸附膜。

DFT Study of Schiff Base Imidazoline Corrosion Inhibitor

Corrosion inhibition and the relationship of molecular structure and electronic structure between four imidazoline compounds of BIA,BIOHA,BIMHA and BIMMA were studied using density functional theory（DFT） at the B3LYP/6-31G（d） and B3LYP/6-31lG（d,P） level in order to elucidate the different efficiencies and reactive sites.It was found that the corrosion inhibition efficiencies had a certain linearity relation to electronegativity χ,electrophilic index ω and other parameters.In addition,the local reactivity was analyzed through the Fukui function.It may be considered that through the benzene ring plane,these compounds were occurred electrophilic effect with the metal surface to form adsorbed film.