Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid

S Kumar,D G Ladha,N K Shah,P C Jha

doi:10.1155/2013/819643

Abstract

The density functional theory (DFT) was used to investigate the corrosion inhibition of three inhibitors on zinc. Quantum chemical parameters such as the energy of highest occupied molecular orbital (), the energy of lowest unoccupied molecular orbital (), energy gap , hardness , softness , electrophilicity index , the fraction of electrons transferred from inhibitor molecule to the metal surface, energy change when both processes occur, namely, charge transfer to the molecule and backdonation from the molecule (), natural charge , and Fukui functions have been calculated by using B3LYP/6-31

Highlights

Quantitative structure activity relationship (QSAR) has been a subject of intense interest in many disciplines of chemistry
The aim of this work is to study the effect of quantum chemical parameters of 2Chloro-N-(4-methoxybenzylidene)aniline (2-CNMBA), 3chloro-N-(4-methoxybenzylidene)aniline (3-CNMBA), and 4-chloro-N-(4-methoxybenzylidene)aniline (4-CNMBA) on the inhibition efficiency of corrosion of zinc by using density functional theory (DFT) methods
The effect of addition of different chloro-N-(4-methoxybenzylidene)aniline derivatives at various concentrations on the zinc corrosion in 0.5 M HCl solutions is studied by weight loss measurements at 35∘C ± 0.5∘C after 30 min immersion

Summary

Introduction

Quantitative structure activity relationship (QSAR) has been a subject of intense interest in many disciplines of chemistry. Density functional theory (DFT) has a potential application towards the design and development of organic corrosion inhibitors in corrosion field [3]. These facts have made quantum calculations to be very powerful tool for studying corrosion inhibition mechanism. Zinc is one of the most vital nonferrous metals having extensive use in metallic coating [4]. The use of zinc sheets as roofing materials and in galvanization of steel makes the study of its corrosion an important theme [5]. Zinc is often attacked by aggressive media, such as acids, bases, and salt solutions [6,7,8]

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