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

Autores/as

Jorge Reyes-Corrales Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa. Prol. Ángel Flores y Fuente de Poseidón, S/N, C.P. 81223, Los Mochis, Sinaloa; México
Rody Soto-Rojo Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa. Prol. Ángel Flores y Fuente de Poseidón, S/N, C.P. 81223, Los Mochis, Sinaloa; México https://orcid.org/0000-0002-2344-4689
Daniel Glossman-Miknit NANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados S.C. Miguel de Cervantes 120, C.P. 31136, Chihuahua, Chihuahua; México
Jesús Baldenebro-López Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa. Prol. Ángel Flores y Fuente de Poseidón, S/N, C.P. 81223, Los Mochis, Sinaloa; México https://orcid.org/0000-0002-2186-9552

DOI:

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

Palabras clave:

Inhibidores, DFT, Heterocíclicos, Piridina, Benzimidazol, Corrosión.

Resumen

Los inhibidores basados en heteroátomos de nitrógeno han mostrado ser uno de los productos químicos eficaces en la inhibición de la corrosión de metales. Este estudio fue llevado a cabo con la teoría de funcionales de la densidad (DFT), utilizando distintos niveles de cálculo. Diversas propuestas fueron evaluadas para estimar los niveles de energía de los orbitales moleculares de frontera (HOMO-LUMO) y su isodensidad. Dichos parámetros fueron considerados para determinar la parte nucleofílica y electrofílica de las moléculas. Finalmente, se llevó a cabo un análisis de la reactividad química con los parámetros de afinidad electrónica, el potencial de ionización, la dureza química y el índice de electrofilicidad; el objetivo fue determinar el efecto sobre la dureza química al cambiar la posición de los sustituyentes.

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