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

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 inhibit...

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Bibliographic Details
Published in:Anti-corrosion methods and materials 2007-09, Vol.54 (5), p.280-282
Main Authors: Xie, Xuejun, Pang, Ling, Cao, Shunan, Yang, Wanqin, Yan, Min, Gong, Xunjie, Peng, Keru
Format: Article
Language:English
Subjects:
Benzene
Carbon steel
Carbon steels
Chemistry
Corrosion
Corrosion inhibitors
Corrosion tests
Efficiency
Hydrocarbons
Hydrochloric acid
Mathematical analysis
Molecular structure
Nitriles
Orbits
Quantum chemistry
Regression analysis
Software
Studies
Symmetry
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Summary: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 σN and ELUMO, and the greater σN absolute value and the lesser the value of ELUMO, then the greater the efficiency of the inhibitor. The regression equation for benzene nitriles is: η=2.665056−0.4447122ELUMO−10.92817σN r=0.9953128.Originality value - The paper offers insights into the application of the quantum chemistry calculation.
ISSN:0003-5599
1758-4221
DOI:10.1108/00035590710822116