International Journal of Chemical Engineering and Analytical Science
Articles Information
International Journal of Chemical Engineering and Analytical Science, Vol.1, No.1, Sep. 2016, Pub. Date: Jun. 23, 2016
Semi-Empirical Quantum Chemical Studies of 4-(benzylideneamino)phenylpyrazol-3-one Derivatives as Corrosion Inhibitors for Mild Steel
Pages: 36-41 Views: 1721 Downloads: 1210
Authors
[01] I. E. Otuokere, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria.
[02] F. J. Amaku, Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria.
Abstract
Quantum chemical study was used to investigate the corrosion inhibition performance of three inhibitors namely: 4-(benzylideneamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one(BMPP),4-(benzylideneamino)-1-methyl-5-nitro-2-phenyl-1,2-dihydro-3H-pyrazol-3-one(BNPP) and 4-(benzylideneamino)-2-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-sulfinic acid(BOPS) on carbon steel using Restricted Hartree-fock level (RHF) Parameterized Model 3 (PM3) semi-empirical Self Consistent Field Molecular Orbital method. The calculated quantum chemical parameters studied were EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), hardness (η), softness (S), the absolute electronegativity (χ), the electrophilicity index (ω), the total energy( Etot) and the fractions of electrons transferred (ΔN). The Mulliken atomic charges were applied to the estimation of adsorption centers of inhibitors. The sites of adsorption activity were estimated from the net charges on the molecules. The relationship between the inhibitory efficiency and quantum chemical parameters has been discussed in order to elucidate the inhibition mechanism. Comparative studies on the inhibition efficiency of the 4-(benzylideneamino)phenylpyrazol-3-one derivatives showed that they could be ranked as follows BOPS > BNPP > BMPP.
Keywords
Corrosion, Inhibition, Quantum, 4-(benzylidene amino)phenylpyrazol-3-one
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