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A theoretical study on the inhibition efficiencies of some quinoxalines as corrosion inhibitors of copper in nitric acid
Joint Authors
al-Diyab, Salim Salim
Dafali, Ali
Bouachrine, Muhammad
Zaruq, Abd al-Qadir
Hammouti, BalKhayr
Zaruq, Hasan
Boukhris, Said
Source
Journal of Saudi Chemical Society
Issue
Vol. 18, Issue 5 (31 Dec. 2014), pp.450-455, 6 p.
Publisher
Publication Date
2014-12-31
Country of Publication
Saudi Arabia
No. of Pages
6
Main Subjects
Topics
Abstract EN
Quantum chemical calculations based on DFT method were performed on three quinoxalines compounds namely ethyl 2-(4-(2-ethoxy-2-oxoethyl)-2-p-tolylquinoxalin-1 (4H)-yl) acetate (Q1), 1-[4-acetyl-2-(4-chlorophenyl)quinoxalin-1(4H)-yl] acetone (Q2) and 2-(4-methylphenyl)-1, 4-dihydroquinoxaline (Q3), used as corrosion inhibitors for copper in nitric acid media to determine the relationship between the molecular structure of quinoxalines and inhibition efficiency.
Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (DE), dipole moment (l), electronegativity (v), electron affinity (A), global hardness (g), softness (r), ionization potential (I), the fraction of electrons transferred (DN), and the total energy (TE), were calculated.
The theoretically obtained results were found to be consistent with the experimental data reported.
American Psychological Association (APA)
Zaruq, Abd al-Qadir& Hammouti, BalKhayr& Dafali, Ali& Bouachrine, Muhammad& Zaruq, Hasan& Boukhris, Said…[et al.]. 2014. A theoretical study on the inhibition efficiencies of some quinoxalines as corrosion inhibitors of copper in nitric acid. Journal of Saudi Chemical Society،Vol. 18, no. 5, pp.450-455.
https://search.emarefa.net/detail/BIM-412629
Modern Language Association (MLA)
Zaruq, Abd al-Qadir…[et al.]. A theoretical study on the inhibition efficiencies of some quinoxalines as corrosion inhibitors of copper in nitric acid. Journal of Saudi Chemical Society Vol. 18, no. 5 (2014), pp.450-455.
https://search.emarefa.net/detail/BIM-412629
American Medical Association (AMA)
Zaruq, Abd al-Qadir& Hammouti, BalKhayr& Dafali, Ali& Bouachrine, Muhammad& Zaruq, Hasan& Boukhris, Said…[et al.]. A theoretical study on the inhibition efficiencies of some quinoxalines as corrosion inhibitors of copper in nitric acid. Journal of Saudi Chemical Society. 2014. Vol. 18, no. 5, pp.450-455.
https://search.emarefa.net/detail/BIM-412629
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 454-455
Record ID
BIM-412629