Corrosion inhibitor potential of four phenyltetrazoles derivatives using density functional theory and quantitative structure-activity relationships approach

B.T Ogunyemi,I.A Adejoro

doi:10.4314/jasem.v23i4.15

Abstract

The corrosion inhibition potential of four phenyltetrazole derivatives (M1- 4) were investigated by theoretical methods. The efficiency of corrosion inhibitors depends on many quantum chemical descriptors: chemical hardness, softness, electronegativity, dipole moments, molecular volume, surface area, as well as electronic orbital energies: EHOMO (highest occupied molecular orbital energy); ELUMO (lowest unoccupied molecular orbital energy) and energy gap (ΔE) calculated from DFT approach. A statistical ordinary least square method was used to perform regression analysis that determined the correlations between the calculated descriptors and the experimental inhibition efficiency for phenyltetrazole derivatives while the QSAR model developed was used to predict their corrosion inhibition efficiency. The predicted corrosion inhibition efficiencies of the phenyltetrazoles derivatives correspond well to the experimental measurements. The correlation coefficient was 0.9984 and the root mean square error (%), was 1.36. With the embedded QSAR model, the corrosion inhibition efficiencies of two novel phenyltetrazole derivatives (M5- 6) were predicted.Keywords: Corrosion Inhibition, QSAR, Phenyltetrazole, DFT calculation

Highlights

The corrosion inhibition potential of four phenyltetrazole derivatives (M 1- 4) were investigated by theoretical methods
The efficiency of corrosion inhibitors depends on many quantum chemical descriptors: chemical hardness, softness, electronegativity, dipole moments, molecular volume, surface area, as well as electronic orbital energies: EHOMO; ELUMO and energy gap (ΔE) calculated from DFT approach
A statistical ordinary least square method was used to perform regression analysis that determined the correlations between the calculated descriptors and the experimental inhibition efficiency for phenyltetrazole derivatives while the quantitative structural activity relationship (QSAR) model developed was used to predict their corrosion inhibition efficiency

Summary

Introduction

The corrosion inhibition potential of four phenyltetrazole derivatives (M 1- 4) were investigated by theoretical methods. A statistical ordinary least square method was used to perform regression analysis that determined the correlations between the calculated descriptors and the experimental inhibition efficiency for phenyltetrazole derivatives while the QSAR model developed was used to predict their corrosion inhibition efficiency. The developed quantitative structural activity relationship (QSAR) model which can predict the inhibition efficiencies other derivatives such as 1Phenyl-1,2,3,4-tetrazole-5-thiol (M5), 5-Benzylthio-1phenyl-1,2,3,4-tetrazole (M6) yet to be determined experimentally. These reactivity descriptors have proven very useful in the theory of chemical reactivity. The stationary points were confirmed by analyzing the vibrational frequency to ensure that no imaginary frequency is present in the entire geometry

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Results

Conclusion