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Article – Journal of Advanced Chemical Sciences

Journal of Advanced Chemical Sciences, Volume 3,Issue 3,2017 Pages 496-498

Quantum Chemical Studies on the Inhibition Mechanism of Ficus carica, FC and Vitellaria paradoxa, VP Leaf Extracts
A.I. Onen*, J. Joseph, E. Etim, N.O. Eddy

The use of Ficus carica (FC) and Vitellaria paradoxa (VP) as corrosion inhibitors using weight loss measurements at 303, 313, 323 and 333 K has been reported. In this present study, quantum chemical studies using the molecular-modelling program hyperchem are employed to give an insight into the mechanism of inhibition of FC and VP. The quantum chemical parameters obtained in this study include Energy of highest occupied molecular orbital, EHOMO (eV), energy of lowest unoccupied molecular orbital, ELUMO (eV), energy gap, EL-H, (eV), dipole moment, (D) absolute electronegativity, hardness, ionization potential, and electron affinity. The values of quantum chemical descriptors obtained reveal that both FC and VP inhibited the corrosion of aluminium but FC shows better performance. The presence of alkaloids, glycosides, saponins and tannins (having –C=O, C-OH, C=C, OH -CH3, etc groups) was found to have contributed greatly to the inhibition process by interacting with the aluminium surface.

Keywords: Ficus carica; Vitellaria paradoxa; Molecular Modelling;