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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Universidad Autónoma de Baja California
2019
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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 |
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Inhibitors DFT Heterocyclic Pyridine Benzimidazole Corrosion. Inhibidores DFT Heterocíclicos Piridina Benzimidazol Corrosión. |
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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 |