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 functional approach B3LYP/6-31G* calculations. The calculated quantum chemical parameters are the highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), fraction of electrons transferred (ΔN), global electrophilicity (ω), polarisability (α), 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.
Research on Chemical Intermediates – Springer Journals
Published: Nov 1, 2013
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