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Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives

Detalhes bibliográficos
Autor(a) principal: Mahboub, Radia
Data de Publicação: 2021
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Orbital - The Electronic Journal of Chemistry (Campo Grande)
Texto Completo: https://periodicos.ufms.br/index.php/orbital/article/view/15672
Resumo: We have performing theoretical calculations of the 1,2,4-triazole derivatives using DFT B3LYP method to study the tautomeric conformations of 1,2,4-triazole-3-thiol (TL 2A and TL 2C) and 1,2,4-triazole-3-thione (TL 2B) derivatives. Then, we compare the obtained results to methyltriazole thioether (MTE 1). The full geometry optimizations were carried out using 6-31G basis set. The frontier orbital energy, atomic net charges were discussed. DOI: http://dx.doi.org/10.17807/orbital.v13i1.1582
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spelling Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives1,2,4-TriazoleTautomeric conformationsMethylthioetherTheoretical calculationsWe have performing theoretical calculations of the 1,2,4-triazole derivatives using DFT B3LYP method to study the tautomeric conformations of 1,2,4-triazole-3-thiol (TL 2A and TL 2C) and 1,2,4-triazole-3-thione (TL 2B) derivatives. Then, we compare the obtained results to methyltriazole thioether (MTE 1). The full geometry optimizations were carried out using 6-31G basis set. The frontier orbital energy, atomic net charges were discussed. DOI: http://dx.doi.org/10.17807/orbital.v13i1.1582Instituto de Química, Universidade Federal de Mato Grosso do Sul2021-03-30info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionPeer-reviewed Articleapplication/pdfhttps://periodicos.ufms.br/index.php/orbital/article/view/15672Orbital: The Electronic Journal of Chemistry; Orbital - Vol. 13 No. 1 - January-March 2021; 33-38Orbital: The Electronic Journal of Chemistry; Orbital - Vol. 13 No. 1 - January-March 2021; 33-381984-6428reponame:Orbital - The Electronic Journal of Chemistry (Campo Grande)instname:Universidade Federal de Mato Grosso do Sul (UFMS)instacron:UFMSenghttps://periodicos.ufms.br/index.php/orbital/article/view/15672/10763Copyright (c) 2021 Orbital: The Electronic Journal of Chemistryhttps://creativecommons.org/licenses/by-nc-nd/4.0info:eu-repo/semantics/openAccessMahboub, Radia2023-01-20T10:49:38Zoai:periodicos.ufms.br:article/15672Revistahttps://periodicos.ufms.br/index.php/orbital/indexPUBhttps://periodicos.ufms.br/index.php/orbital/oaieditor.orbital@ufms.br || marcos.amaral@ufms.br1984-64281984-6428opendoar:2023-01-20T10:49:38Orbital - The Electronic Journal of Chemistry (Campo Grande) - Universidade Federal de Mato Grosso do Sul (UFMS)false
dc.title.none.fl_str_mv Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
title Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
spellingShingle Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
Mahboub, Radia
1,2,4-Triazole
Tautomeric conformations
Methylthioether
Theoretical calculations
title_short Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
title_full Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
title_fullStr Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
title_full_unstemmed Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
title_sort Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives
author Mahboub, Radia
author_facet Mahboub, Radia
author_role author
dc.contributor.author.fl_str_mv Mahboub, Radia
dc.subject.por.fl_str_mv 1,2,4-Triazole
Tautomeric conformations
Methylthioether
Theoretical calculations
topic 1,2,4-Triazole
Tautomeric conformations
Methylthioether
Theoretical calculations
description We have performing theoretical calculations of the 1,2,4-triazole derivatives using DFT B3LYP method to study the tautomeric conformations of 1,2,4-triazole-3-thiol (TL 2A and TL 2C) and 1,2,4-triazole-3-thione (TL 2B) derivatives. Then, we compare the obtained results to methyltriazole thioether (MTE 1). The full geometry optimizations were carried out using 6-31G basis set. The frontier orbital energy, atomic net charges were discussed. DOI: http://dx.doi.org/10.17807/orbital.v13i1.1582
publishDate 2021
dc.date.none.fl_str_mv 2021-03-30
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://periodicos.ufms.br/index.php/orbital/article/view/15672
url https://periodicos.ufms.br/index.php/orbital/article/view/15672
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://periodicos.ufms.br/index.php/orbital/article/view/15672/10763
dc.rights.driver.fl_str_mv Copyright (c) 2021 Orbital: The Electronic Journal of Chemistry
https://creativecommons.org/licenses/by-nc-nd/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2021 Orbital: The Electronic Journal of Chemistry
https://creativecommons.org/licenses/by-nc-nd/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Instituto de Química, Universidade Federal de Mato Grosso do Sul
publisher.none.fl_str_mv Instituto de Química, Universidade Federal de Mato Grosso do Sul
dc.source.none.fl_str_mv Orbital: The Electronic Journal of Chemistry; Orbital - Vol. 13 No. 1 - January-March 2021; 33-38
Orbital: The Electronic Journal of Chemistry; Orbital - Vol. 13 No. 1 - January-March 2021; 33-38
1984-6428
reponame:Orbital - The Electronic Journal of Chemistry (Campo Grande)
instname:Universidade Federal de Mato Grosso do Sul (UFMS)
instacron:UFMS
instname_str Universidade Federal de Mato Grosso do Sul (UFMS)
instacron_str UFMS
institution UFMS
reponame_str Orbital - The Electronic Journal of Chemistry (Campo Grande)
collection Orbital - The Electronic Journal of Chemistry (Campo Grande)
repository.name.fl_str_mv Orbital - The Electronic Journal of Chemistry (Campo Grande) - Universidade Federal de Mato Grosso do Sul (UFMS)
repository.mail.fl_str_mv editor.orbital@ufms.br || marcos.amaral@ufms.br
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