Determination of Inhibition Mechanism of Mono-Azo Naphthylamine Dyes: A Computational Corrosion Study

Year 2017, Volume: 1 Issue: 2, 35 - 44, 15.12.2017

Nihat Karakuş

Abstract

Some mono azo naphthylamine dyes are optimized by using HF, B3LYP and M062X with 6-31G(d) level in gas phase. The best level is found as HF/6-31G(d) level in gas phase. A well agreement between experimental results and calculated results are found. Contour diagram of frontier molecular orbitals, MEP maps, MEP contours, NBO analyses and Fukui functions are calculated and examined in detail to foresee the corrosion protection mechanism. Regression and matrix analyses are used to derive the new theoretical formula. Experimental and theoretical formula are compared with each other and well agreement is calculated among of them.

Keywords

Naphthylamine, Ab-initio, DFT, Molecular Modelling, Quantum Chemical Descriptors

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