Correlation between electronic parameters and corrosion inhibition of benzothiazole derivatives- NMR parameters as important and neglected descriptors

详细信息    查看全文

• 作者：Hadi Behzadi ; ^{behzadihadi@khu.ac.ir} ; Ali Forghani
• 关键词：DFT ; Corrosion ; Inhibitor ; Aromaticity ; NMR
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：1131
• 期：Complete
• 页码：163-170
• 全文大小：994 K
• 卷排序：1131

文摘

Computational study of benzothiazole derivative BTA, MBTA, and TBTA as corrosion inhibitors were performed. Neutral and protonated forms were considered in calculations of gas and aqueous phase. For the first time CS NMR parameters were included in the corrosion inhibition study. The protonated forms of corrosion inhibitors are more correlated with their experimentally inhibition activity. Polarizability and CS descriptors, as second rank tensors, show the best correlations with inhibition efficiencies.