A study of corrosion inhibition of carbon steel in hydrochloric acid by some benzene nitriles using the quantum chemistry calculation

被引：1
|
作者：
Xie, Xuejun [1 ]
Pang, Ling [1 ]
Cao, Shunan [1 ]
Yang, Wanqin [1 ]
Yan, Min [1 ]
Gong, Xunjie [1 ]
Peng, Keru [1 ]
机构：
[1] Wuhan Univ, Coll Dynam & Machinery, Wuhan 430072, Peoples R China
来源：
ANTI-CORROSION METHODS AND MATERIALS | 2007年 / 54卷 / 05期
关键词：
corrosion; corrosion inhibitors;
D O I：
10.1108/00035590710822116
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
Purpose - The purpose of this paper is to present a study of corrosion inhibition of carbon steel in hydrochloric acid by some benzene nitriles using the quantum chemistry calculation. Design/methodology/approach - The molecular structure and inhibition mechanism, and the relationship between inhibition efficiency of some benzene nitriles on carbon steel in the hydrochloric acid, were studied from a microcosmic viewpoint using the quantum chemistry calculation. Findings - The calculation results showed that the inhibition efficiency of benzene nitriles on carbon steel in hydrochloric acid could be expressed by sigma(N) and E-LUMO, and the greater sigma(N) absolute value and the lesser the value of E-LUMO, then the greater the efficiency of the inhibitor. The regression equation for benzene nitriles is: eta = 2.665056 - 0.4447122E(LUMO) - 10.9281 sigma(N) r = 0.9953128. Originality/value - The paper offers insights into the application of the quantum chemistry calculation.
引用
收藏
页码：280 / 282
页数：3
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