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

Experimental and theoretical comparatives investigation of mild steel corrosion inhibition by... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

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

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Publisher
Springer Netherlands
Copyright
Copyright © 2013 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-013-1445-0
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Nov 1, 2013

References

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