Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by quinoxalinone derivatives in 1 M HCl

Autor: A. El Assyry, Rachid Touir, B. Benali, M. El Faydy, M. Ebn Touhami, Brahim Lakhrissi, M. Touil
Rok vydání: 2013
Předmět:
Zdroj: Research on Chemical Intermediates. 41:3419-3431
ISSN: 1568-5675
0922-6168
DOI: 10.1007/s11164-013-1445-0
Popis: The corrosion inhibition of mild steel in 1 M HCl by three substituted quinoxalinones, namely quinoxalin-2(1H)-one (Q1), 6-methylquinoxalin-2(1H)-one (Q2), and 6-nitroquinoxalin-2(1H)-one (Q3), was investigated using density func- tional approach B3LYP/6-31G* calculations. The calculated quantum chemical parameters are the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (DE), dipole moment (l), electronegativity (v), electron affinity (A), global hardness (g), softness (r), ioni- zation potential (I), fraction of electrons transferred (DN), global electrophilicity (x), polarisability (a), and total energy. All calculations have been performed by considering DFT using the GAUSSIAN03 W suite of programs. The obtained parameters are calculated and discussed.
Databáze: OpenAIRE
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