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 · 2026
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 a...
Open access
Research Article
10.3390/org7020021