Estudio DFT a moléculas derivadas de benzimidazol y piridina con capacidad inhibidora de corrosión

Jorge Reyes-Corrales; Rody Soto-Rojo; Daniel Glossman-Miknit; Jesús Baldenebro-López

doi:10.37636/recit.v211419

Authors

Jorge Reyes-Corrales Faculty of Engineering Mochis, Autonomous University of Sinaloa. Prol. Ángel Flores and Fuente de Poseidón, S / N, C.P. 81223, Los Mochis, Sinaloa; Mexico
Rody Soto-Rojo Faculty of Engineering Mochis, Autonomous University of Sinaloa. Prol. Ángel Flores and Fuente de Poseidón, S / N, C.P. 81223, Los Mochis, Sinaloa; Mexico https://orcid.org/0000-0002-2344-4689
Daniel Glossman-Miknit NANOCOSMOS Virtual Lab, Center of Research of Advanced Materials S.C. Miguel de Cervantes 120, C.P. 31136, Chihuahua, Chihuahua; Mexico
Jesús Baldenebro-López Faculty of Engineering Mochis, Autonomous University of Sinaloa. Prol. Ángel Flores and Fuente de Poseidón, S / N, C.P. 81223, Los Mochis, Sinaloa; Mexico https://orcid.org/0000-0002-2186-9552

DOI:

https://doi.org/10.37636/recit.v211419

Keywords:

Inhibitors, DFT, Heterocyclic, Pyridine, Benzimidazole, Corrosion.

Abstract

Inhibitors based on nitrogen heteroatoms have been shown to be one of the effective chemicals in inhibiting metal corrosion. This study was carried out with the density functional theory (DFT), using different levels of calculation. Several proposals were evaluated to estimate the energy levels of the frontier molecular orbitals (HOMO-LUMO) and their isodensity. These parameters were considered to determine the nucleophilic and electrophilic part of the molecules. Finally, an analysis of the chemical reactivity parameters was carried out with electronic affinity, ionization potential, chemical hardness and electrophilicity index; the objective was to determine the effect about chemical hardness by changing the position of the substituents.

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