文章基本信息

标题：Molecular structure of imidazoline inhibitor and quantum chemical analysis of corrosion inhibition performance of Zn atom
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作者：Min Chen ; Yushan Cheng ; Huiwu Xu 等
期刊名称：E3S Web of Conferences
印刷版ISSN：2267-1242
电子版ISSN：2267-1242
出版年度：2020
卷号：213
页码：1-5
DOI：10.1051/e3sconf/202021301027
出版社：EDP Sciences
摘要：The adsorption potential energy curves of imidazoline compounds and Zn atom were calculated by quantum chemistry method.The adsorption energy, imidazoline ring, the coordination bond length between nitrogen atom and Zn atom, the double atom interaction energy and the overlapping population number were obtained.The results show that the introduction of power-providing groups or substituted aromatics into imidazoline ring can enhance the chemical adsorption force between N and Zn. The calculation results can provide a useful theoretical basis for the design of corrosion inhibitors with better performance.