Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity

Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity

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 t...

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Autors principals: Reyes-Corrales, Jorge, Soto-Rojo, Rody, Glossman-Miknit, Daniel, Baldenebro-López, Jesús
Format: Online
Idioma:spa
Publicat: Universidad Autónoma de Baja California 2019
Accés en línia:https://recit.uabc.mx/index.php/revista/article/view/54
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spelling recit-article-542022-10-13T17:10:23Z Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity Estudio DFT a moléculas derivadas de benzimidazol y piridina con capacidad inhibidora de corrosión Reyes-Corrales, Jorge Soto-Rojo, Rody Glossman-Miknit, Daniel Baldenebro-López, Jesús Inhibitors DFT Heterocyclic Pyridine Benzimidazole Corrosion. Inhibidores DFT Heterocíclicos Piridina Benzimidazol Corrosión. 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. 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. Universidad Autónoma de Baja California 2019-01-15 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Research article Articulo de Investigación application/pdf text/html application/xml https://recit.uabc.mx/index.php/revista/article/view/54 10.37636/recit.v211419 REVISTA DE CIENCIAS TECNOLÓGICAS; Vol. 2 No. 1 (2019): January-March; 14-19 REVISTA DE CIENCIAS TECNOLÓGICAS; Vol. 2 Núm. 1 (2019): Enero-Marzo; 14-19 2594-1925 spa https://recit.uabc.mx/index.php/revista/article/view/54/97 https://recit.uabc.mx/index.php/revista/article/view/54/105 https://recit.uabc.mx/index.php/revista/article/view/54/134 Copyright (c) 2019 Reyes-Corrales Jorge, Soto-Rojo Rody, Glossman-Miknit Daniel, Baldenebro-López Jesus http://creativecommons.org/licenses/by/4.0
institution RECIT
collection OJS
language spa
format Online
author Reyes-Corrales, Jorge
Soto-Rojo, Rody
Glossman-Miknit, Daniel
Baldenebro-López, Jesús
spellingShingle Reyes-Corrales, Jorge
Soto-Rojo, Rody
Glossman-Miknit, Daniel
Baldenebro-López, Jesús
Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
author_facet Reyes-Corrales, Jorge
Soto-Rojo, Rody
Glossman-Miknit, Daniel
Baldenebro-López, Jesús
author_sort Reyes-Corrales, Jorge
title Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
title_short Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
title_full Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
title_fullStr Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
title_full_unstemmed Study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
title_sort study on benzimidazole and pyridine derived molecules with corrosion, inhibitory capacity
description 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.
publisher Universidad Autónoma de Baja California
publishDate 2019
url https://recit.uabc.mx/index.php/revista/article/view/54
_version_ 1792095367116881920

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