Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl

We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis. The chemical reactivity of the molecule have been determined with the help of global reactivity descr...

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Detalles Bibliográficos
Autores principales: Mol, G.P. Sheeja, Aruldhas, D., Joe, I. Hubert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9647497/
https://www.ncbi.nlm.nih.gov/pubmed/36387528
http://dx.doi.org/10.1016/j.heliyon.2022.e11417
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author Mol, G.P. Sheeja
Aruldhas, D.
Joe, I. Hubert
author_facet Mol, G.P. Sheeja
Aruldhas, D.
Joe, I. Hubert
author_sort Mol, G.P. Sheeja
collection PubMed
description We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis. The chemical reactivity of the molecule have been determined with the help of global reactivity descriptors. Molecular electrostatic potential is calculated by the density functional method and predicts the most reactive part in the molecule. In-silico molecular analysis is conducted for Benomyl compound.
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spelling pubmed-96474972022-11-15 Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl Mol, G.P. Sheeja Aruldhas, D. Joe, I. Hubert Heliyon Research Article We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis. The chemical reactivity of the molecule have been determined with the help of global reactivity descriptors. Molecular electrostatic potential is calculated by the density functional method and predicts the most reactive part in the molecule. In-silico molecular analysis is conducted for Benomyl compound. Elsevier 2022-11-05 /pmc/articles/PMC9647497/ /pubmed/36387528 http://dx.doi.org/10.1016/j.heliyon.2022.e11417 Text en © 2022 The Author(s) https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Research Article
Mol, G.P. Sheeja
Aruldhas, D.
Joe, I. Hubert
Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
title Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
title_full Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
title_fullStr Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
title_full_unstemmed Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
title_short Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
title_sort chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9647497/
https://www.ncbi.nlm.nih.gov/pubmed/36387528
http://dx.doi.org/10.1016/j.heliyon.2022.e11417
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