DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-03 DOI:10.1016/j.comptc.2025.115161

Yousif Hussein Azeez , Rebaz Obaid Kareem , Rebaz Anwar Omer , Lana Omer Ahmed , Ibrahim Nazem Qader , Karukh Ali Babakr

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Abstract

This study explores the corrosion inhibition properties of ten chalcone derivatives (Ch1–Ch10) using advanced computational techniques. Density Functional Theory (DFT) calculations were conducted using the B3LYP functional with the 6–311 + G(d,p) basis set to evaluate the electronic properties of the molecules. In addition, Monte Carlo simulations were used to model the adsorption behavior of the chalcone derivatives on Fe (110) and Cu (111) surfaces. Among the derivatives, Ch1 displayed the largest HOMO-LUMO energy gap (3.066 eV) and the highest hardness (1.553 eV), indicating significant molecular stability and low chemical reactivity. Its optical properties, including a refractive index of 2.0388 and a dielectric constant of 4.1568, suggested low polarizability. However, despite these stable and inert characteristics, Ch1 showed limited potential as a corrosion inhibitor. In contrast, Ch7 and Ch10 exhibited the strongest adsorption interactions in the Monte Carlo simulations, suggesting that these compounds have the greatest potential as effective corrosion inhibitors on both Fe (110) and Cu (111) surfaces.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.