摘要
通过量子化学密度泛函理论中的B3LYP方法,在6-31G*基组水平上,并考虑到溶剂的影响,应用PCM模型,对苯并咪唑及其衍生物缓蚀性能与分子结构关系进行了研究,用Fukui指数分析了分子中反应活性位点,结果表明5种分子均为存在共轭体系的平面分子,2-SH-BI易于垂直吸附在金属表面,缓蚀效率与分子最高占有轨道能量EHOMO、能隙ΔE、分子化学硬度η、偶极距μ有良好的线性关系.
The relationship between inhibitor efficiency of benzimidazole and its derivatives and their electronic properties of molecules has been carried out by using the quantum chemistry calculation at the B3LYP level with the 6-31G ＊ base set,as well as considering the effects of solvent with PCM model. The reactivity was studied in terms of the Fukui indices. It is found that five inhibitor molecules are planar strucures with conjugated system. The vetical adsorption is the possible adsorption modes of 2-SH-BI on metal surface. And the inhibition efficieneies have a good linear relation with the energy of the highest occupied molecular orbital（ EHOMO） ,the energy field（AE）, the global hardness（η ）and dipole moment（μ） of the inhibitor molecules in the liquid phase.
出处
《分子科学学报》
CAS
CSCD
2008年第5期320-324,共5页
Journal of Molecular Science
基金
中国石油中青年创新基金资助项目(07E1021)
山东省自然科学基金资助项目(Y2006B35)
关键词
苯并咪唑
缓蚀剂
量子化学
benzimidzole
corrosion inhibitor
quantum chemistry
