Author ORCID Identifier

https://orcid.org/0000-0002-2956-9781 : James W. Gauld

Document Type

Article

Publication Date

8-2014

Publication Title

Journal of Molecular Modeling

Volume

20

First Page

2422

DOI

10.1007/s00894-014-2422-2

Keywords

Ab initio and DFT calculations, CCSD studies, Quantum chemical parameters, Triazole derivatives

Abstract

New research and development efforts using computational chemistry in studying an assessment of the validity of different quantum chemical methods to describe the molecular and electronic structures of some corrosion inhibitors were introduced. The standard and the highly accurate CCSD method with 6-311++G(d,p), ab initio calculations using the HF/6-31G++(d,p) and MP2 with 6-311G(d,p), 6-31++G(d,p), and 6-311++G(2df,p) methods as well as DFT method at the B3LYP, BP86, B3LYP*, M06L, and M062x/6-31G++(d,p) basis set level were performed on some triazole derivatives and sulfur containing compounds used as corrosion inhibitors. Quantum chemical parameters, such as the energy of the highest occupied molecular orbital energy (E(HOMO)), the energy of the lowest unoccupied molecular orbital energy (E(LUMO)), energy gap (ΔE), dipole moment (μ), sum of total negative charges (TNC), chemical potential (Pi), electronegativity (χ), hardness (η), softness (σ), local softness (s), Fukui functions (f (+),f (-)), electrophilicity (ω), the total energy change (∆E(T)) and the solvation energy (S.E), were calculated. Furthermore, the accuracy and the applicability of these methods were estimated relative to the highest accuracy and standard CCSD with 6-311++G(d,p) method. Good correlations between the quantum chemical parameters and the corresponding inhibition efficiency (IE%) were found.

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