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Computational Evaluation of N-Thiazolyl-2-Cyanoacetamide Derivatives on Corrosion Inhibition of Aluminum

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Abstract

Molecular dynamics (MD) simulation and density functional theory (DFT) methods were applied to the N_thiazolyl_2_cyanoacetamide derivatives (N_(4_phenylthiazol_2_yl) _2_phenylazo_2_cyano_ acetamide (a), N_(4_phenylthiazol_2_yl) _2_(p_tolylazo)_2_ cyanoacetamide (b) and N_(4_phenylthiazol_2_yl)_2_(p_methoxyphe_nylazo)_2_ cyanoacetamide (c)) as corrosion inhibitors of aluminum in aqueous phase. Experimental results have shown that the corrosion resistance follows the order: compound (c) > compound (b) > compound (a). Quantum chemical parameters such as hardness, electrophilicity, polarizability, EHOMO, electronegativity, the total amount of electronic charge transferred, total negative charges on the whole of the molecule, surface area and Fukui index have been calculated. The results of quantum chemical confirm that compound (c) is a best inhibitor. Molecular dynamics simulation results showed that compound (c) has the higher negative interaction energy as compared to other inhibitors. Results of DFT and MD simulations calculations confirm that compound (c) has more inhibition efficiency than other inhibitors, which is in good agreement with the experimentally determined inhibition efficiency data reported.

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Acknowledgments

We gratefully acknowledge the support provided by the Kerman Branch, Islamic Azad University and the University of Sistan and Baluchestan.

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Authors and Affiliations

  1. Department of Chemistry, Kerman Branch, Islamic Azad University, Kerman, Iran

    Shirin Elmi, Mohammad Mehdi Foroughi & Mehdi Shahidi

  2. Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, P. O. Box 98135-674, Zahedan, Iran

    Mehdi Shahraki

  3. Young Researchers and Elite Club, Bushehr Branch, Islamic Azad University, Bushehr, Iran

    Maryam Dehdab

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  1. Shirin Elmi
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  2. Mohammad Mehdi Foroughi
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Correspondence to Mehdi Shahraki.

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Elmi, S., Foroughi, M.M., Shahraki, M. et al. Computational Evaluation of N-Thiazolyl-2-Cyanoacetamide Derivatives on Corrosion Inhibition of Aluminum. J Fail. Anal. and Preven. 18, 887–904 (2018). https://doi.org/10.1007/s11668-018-0476-7

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  • DOI: https://doi.org/10.1007/s11668-018-0476-7

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