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Adsorption and Electronic Structure of Imidazole-Based Inhibitors on Fe(100): A Combined DFT and DFTB Study

Andrea Navarrete-Mosquera, Juan Pedro Palomares-Báez, Rody Soto-Rojo, Tomás Delgado-Montiel, Samuel Soto-Acosta, Nora Aydee Sánchez-Bojorge, Daniel Glossman-Mitnik, Jesús Baldenebro-López

Organics · pp. 21–21 · Published 25 May 2026

10.3390/org7020021

Abstract

This study presents a theoretical investigation of the adsorption and electronic structure of two imidazole derivatives, 4-(1,4,5-triphenylimidazol-2-yl)-aniline (M1) and N,N-dimethyl-4-(1,4,5-triphenylimidazol-2-yl)-aniline (M2), on an Fe(100) surface. A combined computational approach, employing Density Functional Theory for molecular reactivity, Density-Functional Tight-Binding for surface interactions, and Molecular Dynamics (MD) simulations for binding stability, was utilized to provide a comprehensive analysis. Quantum–chemical calculations indicate that both inhibitors exhibit strong donor characteristics, with M2 consistently demonstrating greater potential. This enhanced performance is attributed to the strong electron-donating nature and increased structural planarity conferred by the dimethylamine group in M2, which results in a lower HOMO-LUMO energy gap and higher chemical reactivity. Analysis of the inhibitor-surface interaction confirmed a strong electron donor-acceptor mechanism, indicative of stable chemical bond formation and a predominant chemisorption process. MD simulations revealed that both molecules form stable adsorption layers on the iron surface, suggesting initial adsorption behavior.

Adsorption Dimethylamine Electronic structure Chemistry Density functional theory Chemisorption Computational chemistry Molecule

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