A theoretical study for two organic corrosion inhibitor, namely 4-(4-methoxyphenyl)-6-(thiophen-2-yl)-2-thioxo-1,2- dihydropyridine-3-carbonitrile (PYCARS) and 4-(4-methoxyphenyl)-6-thioxo-1,6-dihydro-2,3’-bihydro-2,3’- bipyridine-5-carbonitrile (PYCAR) was investigated using density functional theory (DFT) at the B3LYP/6- 31G(d,p) basis set level through the relationship between their molecular and electronic structure. The calculated quantum chemical parameters correlated to the inhibition efficiency such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), absolute hardness (η), the absolute electronegativity (χ), the fractions of electrons transferred from the inhibitor molecule to the metallic iron atom (ΔN) and the electrophilicity index (ω) were calculated. The theoretical results are in well accordance with the experimental data, reported earlier.
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