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Paper Details

Computational Investigations on the Corrosion Inhibition efficiency of some Pyridine based alkaloids

P.Udhayakala a*and T.V. Rajendiran b

Journal Title:Journal of Chemical, Biological and physical sciences

The adsorption mechanism and inhibition performance of two pyridine based derivatives 4-methoxy-1- methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile(C1) and 4-methoxy-2-oxo-1,2-dihydropyridine-3 carbonitrile (C2) were investigated using Density functional theory (DFT) at the B3LYP/6-31G(d,p) basis set level in order to elucidate the different inhibition efficiencies and reactive sites of these compounds as corrosion inhibitors. The calculated results are in agreement with the experimental data. The calculated quantum chemical parameters correlated to the inhibition efficiency are EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap(?E), hardness(?), Softness(S), dipole moment(?), electron affinity(EA), ionization potential(IE), the absolute electronegativity (?) and the fraction of electron transferred (?N). The local reactivity has been studied through the Fukui and condensed softness indices in order to predict both the reactive centres and to know the possible sites of nucleophilic and electrophilic attacks.