Theoretical Study of Amide Derivative as Corrosion Inhibitor

Maha M.  Mahmood; Khalida A.  Samawi; Jawad K.  Sheine

doi:10.51699/cajotas.v6i4.1602

Maha M. Mahmood Department of Chemistry, College of Science, AL-Nahrain University, Iraq
Khalida A. Samawi Department of Chemistry, College of Science, AL-Nahrain University, Iraq
Jawad K. Sheine Department of Chemistry, College of Science, AL-Nahrain University, Iraq

DOI: https://doi.org/10.51699/cajotas.v6i4.1602

Keywords: corrosion inhibitor, Amide, Hardness, Softness

Abstract

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 E_HOMO (highest occupied molecular orbital energy) and E_LUMO (lowest molecular orbital energy), were found to correlate with the effectiveness of amide derivative N-((1R)-((3a,7a-dihydrobenzo[d]thiazol-2-yl)thio)(pyridin-2-yl)methyl)-N-(4-nitrophenyl)acetamide compound [A] as corrosion inhibitor. Energy gap, electron affinity (EA), hardness (EA), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) are among the other parameters that are also examined. By pointing out reactive centers and possible locations for nucleophilic and electrophilic assaults, the Mulliken population was also crucial in determining a local reactivity. Theoretical predictions indicate that the compound [A] is superior as a corrosion inhibitor.

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