کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1470673 990331 2011 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Analysis of molecular electronic structure of imidazole- and benzimidazole-based inhibitors: A simple recipe for qualitative estimation of chemical hardness
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Analysis of molecular electronic structure of imidazole- and benzimidazole-based inhibitors: A simple recipe for qualitative estimation of chemical hardness
چکیده انگلیسی

The effect of methyl, phenyl, and mercapto substituents on electronic structure of imidazole type inhibitors was characterized by density-functional-theory calculations. The most coherent trend is observed for chemical hardness. It is demonstrated that, in general, larger molecules are chemically softer provided they belong to the same chemical type. The electronegativity is reduced by methyl and mercapto substituents and increased by phenyl substituent. It is further shown that phenyl substituent reduces the solvation free energy thus increasing the relative tendency of the molecule to get adsorbed on the surface, which may contribute to the increased inhibition effectiveness against corrosion of copper.

Research highlights
► Electronic structure of imidazole and benzimidazole type corrosion inhibitors is assessed by quantum chemical calculations.
► Simple recipe for estimating chemical hardness trend of chemically similar inhibitor molecules is presented.
► Effect of various substituents on the molecular electronic structure and solvation free energy is explained.
► Possible implications to adsorption and consequent inhibition of corrosion are discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Corrosion Science - Volume 53, Issue 3, March 2011, Pages 909–921
نویسندگان
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