Journal of Chemistry

Journal of Chemistry / 2010 / Article

Open Access

Volume 7 |Article ID 273206 | 6 pages | https://doi.org/10.1155/2010/273206

Quantum Chemical Studies on the Inhibiting Effect of Bipyrazoles on Steel Corrosion in HCl

Received12 Aug 2009
Accepted07 Oct 2009

Abstract

Correlation of the efficacy of some bipyrazoles, N,N-bis(3,5-dimethyl-pyrazol-1-ylmethyl)-cyclohexylamine (Bip 1), N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)-ethanolamine (Bip 2), N,N-bis(3,5-dimethylpyrazol-1-ylmethyl) allylamine (Bip 3) and N,N-bis(3-carboethoxy-5-methylpyrazol-1-ylmethyl)-cyclohexylamine (Bip 4), against the corrosion of mild steel in HCl is discussed using density functional approach B3LYP/6-31G(d) calculations. The bipyrazole inhibitors exhibited the highest inhibition efficiency. The quantum chemical parameters calculated are, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the gap energy (ΔE), the dipole moment (μ), the softness (σ) and the total energy (TE).

Copyright © 2010 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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