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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Autores principales:	Reyes-Corrales, Jorge, Soto-Rojo, Rody, Glossman-Miknit, Daniel, Baldenebro-López, Jesús
格式:	info:eu-repo/semantics/article
語言:	spa
出版:	Universidad Autónoma de Baja California 2019
主題:	Inhibitors DFT Heterocyclic Pyridine Benzimidazole Corrosion. Inhibidores Heterocíclicos Piridina Benzimidazol Corrosión.
在線閱讀:	https://recit.uabc.mx/index.php/revista/article/view/ocm1
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id	repositorioinstitucional-20.500.12930-7011
record_format	dspace
spelling	repositorioinstitucional-20.500.12930-70112023-05-09T14:35:07Z 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. 2019-01-15 2021-06-03T03:52:32Z 2021-06-03T03:52:32Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Research article Articulo de Investigación https://recit.uabc.mx/index.php/revista/article/view/ocm1 10.37636/recit.v211419 https://hdl.handle.net/20.500.12930/7011 spa https://recit.uabc.mx/index.php/revista/article/view/ocm1/97 https://recit.uabc.mx/index.php/revista/article/view/ocm1/html https://recit.uabc.mx/index.php/revista/article/view/ocm1/OCM1 Copyright (c) 2019 Reyes-Corrales Jorge, Soto-Rojo Rody, Glossman-Miknit Daniel, Baldenebro-López Jesus http://creativecommons.org/licenses/by/4.0 application/pdf text/html application/xml Universidad Autónoma de Baja California REVISTA DE CIENCIAS TECNOLÓGICAS; Vol. 2 No. 1 (2019); 14-19 REVISTA DE CIENCIAS TECNOLÓGICAS; Vol. 2 Núm. 1 (2019); 14-19 2594-1925
institution	Repositorio Institucional
collection	DSpace
language	spa
topic	Inhibitors DFT Heterocyclic Pyridine Benzimidazole Corrosion. Inhibidores DFT Heterocíclicos Piridina Benzimidazol Corrosión.
spellingShingle	Inhibitors DFT Heterocyclic Pyridine Benzimidazole Corrosion. Inhibidores DFT Heterocíclicos Piridina Benzimidazol Corrosión. Reyes-Corrales, Jorge Soto-Rojo, Rody Glossman-Miknit, Daniel Baldenebro-López, Jesús 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.
format	info:eu-repo/semantics/article
author	Reyes-Corrales, Jorge Soto-Rojo, Rody Glossman-Miknit, Daniel Baldenebro-López, Jesús
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
publisher	Universidad Autónoma de Baja California
publishDate	2019
url	https://recit.uabc.mx/index.php/revista/article/view/ocm1
_version_	1792608890871873536

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

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