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Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid
Joint Authors
Ladha, D. G.
Shah, N. K.
Jha, P. C.
Kumar, S.
Source
International Journal of Corrosion
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-12-26
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
The density functional theory (DFT) was used to investigate the corrosion inhibition of three inhibitors on zinc.
Quantum chemical parameters such as the energy of highest occupied molecular orbital (EHOMO), the energy of lowest unoccupied molecular orbital (ELUMO), energy gap (ΔE), hardness (η), softness (σ), electrophilicity index (ω), the fraction of electrons transferred (ΔN) from inhibitor molecule to the metal surface, energy change when both processes occur, namely, charge transfer to the molecule and backdonation from the molecule (ΔEbackdonation), natural charge (qN), and Fukui functions have been calculated by using B3LYP/6-31+G(d) basis set.
The relation between the inhibition efficiency and quantum chemical parameters has been discussed in order to elucidate the inhibition mechanism of the chloro-N-(4-methoxybenzylidene)aniline derivatives.
American Psychological Association (APA)
Kumar, S.& Ladha, D. G.& Jha, P. C.& Shah, N. K.. 2013. Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid. International Journal of Corrosion،Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-500692
Modern Language Association (MLA)
Kumar, S.…[et al.]. Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid. International Journal of Corrosion No. 2013 (2013), pp.1-10.
https://search.emarefa.net/detail/BIM-500692
American Medical Association (AMA)
Kumar, S.& Ladha, D. G.& Jha, P. C.& Shah, N. K.. Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid. International Journal of Corrosion. 2013. Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-500692
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-500692