Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors

The B3LYP/6-31G(d,p) calculations were conducted to establish a correlation between structural electronic properties and corrosion inhibition efficiencies of four quinoxaline derivatives. The Fukui functions reflecting the local reactivity centers were investigated to determine the Fe-complexes by t...

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Veröffentlicht in:	Structural chemistry 2020-04, Vol.31 (2), p.631-645
Hauptverfasser:	El Adnani, Z., Mcharfi, M., Sfaira, M., Benzakour, M., Benjelloun, A. T., Hammouti, B., Emran, K. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Aromaticity Chelation Chemistry Chemistry and Materials Science Computer Applications in Chemistry Coordination compounds Corrosion inhibitors Derivatives Electronic properties Energy value Mathematical analysis Original Research Physical Chemistry Quinoxalines Theoretical and Computational Chemistry
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