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An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors

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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 (EHOMO), the energy of the lowest unoccupied molecular orbital energy (ELUMO), 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 (∆ET) 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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Acknowledgments

We would like to thank the Egyptian cultural Affairs & Mission Sector and its Bureau in Canada (BCAC) for the graduate student fellowship, and the Natural Science and Engineering research Council of Canada (NSERC) for funding. And we further thank SHARCNET for additional computational resources.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON, N9B 3P4, Canada

    M. M. Aboelnga & J. W. Gauld

  2. Chemistry Department, Theoretical Applied Chemistry Unit (TACU), Faculty of Science, Tanta University, Tanta, Egypt

    M. K. Awad

  3. Chemistry Department, Faculty of Science, Damietta University, Damietta, Egypt

    M. M. Aboelnga & M. R. Mustafa

Authors
  1. M. M. Aboelnga
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  2. M. K. Awad
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  3. J. W. Gauld
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  4. M. R. Mustafa
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Correspondence to M. M. Aboelnga.

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Aboelnga, M.M., Awad, M.K., Gauld, J.W. et al. An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors. J Mol Model 20, 2422 (2014). https://doi.org/10.1007/s00894-014-2422-2

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  • DOI: https://doi.org/10.1007/s00894-014-2422-2

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