Theoretical Study of Amide Derivative as Corrosion Inhibitor
Maha M. Mahmood; Khalida A. Samawi; Jawad K. Sheine
Quantum simulations using semi-empirical PM3 and Density Functional Theory (DFT) techniques based on B3LYP/(6-311G), (2d,2p) were used to theoretically investigate corrosion inhibitors. Essential quantum chemistry parameters, such as EHOMO (...