Manila Journal of Science 10 (2017), pp. 44-63

Quantum Chemical Studies on Corrosion Inhibition of 1, 3-Thiazine Derivatives for Mild Steel in Acidic Media: DFT Approach

Abstract

Quantum chemical calculations via B3LYP/631G(d.p) level were performed on 1,3-Thiazine derivatives used as corrosion inhibitors for mild steel in acidic media. The calculated molecular properties such as the highest occupied molecular orbital energy (EHOMO), Lowest unoccupied molecular orbital (ELUMO), chemical hardness (ŋ), energy band gap (Eg), dipole moment, electronegativity (χ), fraction of electron transfer (ΔN), and global nucleophillicity index (ω) were correlated to the observed corrosion efficiency. Read More