International Journal of Computational and Theoretical Chemistry

Volume 4, Issue 1, July 2016

  • Computational Studies for Inhibitory Action of 2-Mercapto-1-Methylimidazole Tautomers on Steel Using of Density Functional Theory Method (DFT)

    Tappa Vinod Kumar, John Makangara, C. Laxmikanth, Numbury Surendra Babu

    Issue: Volume 4, Issue 1, July 2016
    Pages: 1-6
    Received: 2 June 2016
    Accepted: 16 June 2016
    Published: 15 July 2016
    Abstract: The inhibition activity of thione–thiol tautomers of 2-mercapto-1-methylimidazole (MMI), namely 1-methyl-1H-imidazole-2 (3H)-thione (M1) and 1-methyl-1H-imidazole-2-thiol (M2) has been performed using density functional theory (DFT) B3LYP/6-311G (d, P) basis set level in order to elucidate the different inhibition efficiencies of these compounds as... Show More