Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)

Autores
Manzur, María E.; Iramain, Maximiliano Alberto; Darugar, Vahidreza; Vakili, Mohammad; Brandan, Silvia Antonia
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Here, the impact of different groups on the geometrical parameters, dipole moments, atomic charges, stabilization and solvation energies, molecular electrostatic potentials, densities rings, positions IR and UV bands and NMR chemical shifts of all members of the series of 1X-benzotriazole derivatives (X= H, CH3, Cl, NH2 and OH) have been investigated by using hybrid B3LYP/6-311++G** calculations because, so far, correlations among their properties neither the vibrational analyses are reported yet. The polarity of N-X bonds, electronegativity, donor/acceptor characteristics of the different X groups were analysed for all members. The polarity of N1-X4 bonds have influence on dipole moments, volumes and on bond lengths of both rings while the chlorinated derivative has a higher reactivity due to its higher global electrophilicity index. NBO and AIM studies reveal the strong influence of Cl on densities of both rings of CBT and, on this derivative. Harmonic force fields evidence very good correlations between stretching force constants and assignments.
Fil: Manzur, María E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Darugar, Vahidreza. Ferdowsi University of Mashhad; Irán
Fil: Vakili, Mohammad. Ferdowsi University of Mashhad; Irán
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Materia
BENZOTRIAZOLE DERIVATES
MOLESCULAR STRUCTURE
ELECTRNEGATIVITY
FORCE FIELD
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/258249
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/258249
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)Manzur, María E.Iramain, Maximiliano AlbertoDarugar, VahidrezaVakili, MohammadBrandan, Silvia AntoniaBENZOTRIAZOLE DERIVATESMOLESCULAR STRUCTUREELECTRNEGATIVITYFORCE FIELDhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Here, the impact of different groups on the geometrical parameters, dipole moments, atomic charges, stabilization and solvation energies, molecular electrostatic potentials, densities rings, positions IR and UV bands and NMR chemical shifts of all members of the series of 1X-benzotriazole derivatives (X= H, CH3, Cl, NH2 and OH) have been investigated by using hybrid B3LYP/6-311++G** calculations because, so far, correlations among their properties neither the vibrational analyses are reported yet. The polarity of N-X bonds, electronegativity, donor/acceptor characteristics of the different X groups were analysed for all members. The polarity of N1-X4 bonds have influence on dipole moments, volumes and on bond lengths of both rings while the chlorinated derivative has a higher reactivity due to its higher global electrophilicity index. NBO and AIM studies reveal the strong influence of Cl on densities of both rings of CBT and, on this derivative. Harmonic force fields evidence very good correlations between stretching force constants and assignments.Fil: Manzur, María E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaFil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; ArgentinaFil: Darugar, Vahidreza. Ferdowsi University of Mashhad; IránFil: Vakili, Mohammad. Ferdowsi University of Mashhad; IránFil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; ArgentinaAMO Publisher2023-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/258249Manzur, María E.; Iramain, Maximiliano Alberto; Darugar, Vahidreza; Vakili, Mohammad; Brandan, Silvia Antonia; Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3); AMO Publisher; European Journal of Theoretical and Applied Sciences; 1; 3; 6-2023; 406-4402786-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://ejtas.com/index.php/journal/article/view/112info:eu-repo/semantics/altIdentifier/doi/10.59324/ejtas.2023.1(3).42info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:39:31Zoai:ri.conicet.gov.ar:11336/258249instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:39:31.301CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
title Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
spellingShingle Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
Manzur, María E.
BENZOTRIAZOLE DERIVATES
MOLESCULAR STRUCTURE
ELECTRNEGATIVITY
FORCE FIELD
title_short Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
title_full Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
title_fullStr Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
title_full_unstemmed Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
title_sort Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3)
dc.creator.none.fl_str_mv Manzur, María E.
Iramain, Maximiliano Alberto
Darugar, Vahidreza
Vakili, Mohammad
Brandan, Silvia Antonia
author Manzur, María E.
author_facet Manzur, María E.
Iramain, Maximiliano Alberto
Darugar, Vahidreza
Vakili, Mohammad
Brandan, Silvia Antonia
author_role author
author2 Iramain, Maximiliano Alberto
Darugar, Vahidreza
Vakili, Mohammad
Brandan, Silvia Antonia
author2_role author
author
author
author
dc.subject.none.fl_str_mv BENZOTRIAZOLE DERIVATES
MOLESCULAR STRUCTURE
ELECTRNEGATIVITY
FORCE FIELD
topic BENZOTRIAZOLE DERIVATES
MOLESCULAR STRUCTURE
ELECTRNEGATIVITY
FORCE FIELD
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Here, the impact of different groups on the geometrical parameters, dipole moments, atomic charges, stabilization and solvation energies, molecular electrostatic potentials, densities rings, positions IR and UV bands and NMR chemical shifts of all members of the series of 1X-benzotriazole derivatives (X= H, CH3, Cl, NH2 and OH) have been investigated by using hybrid B3LYP/6-311++G** calculations because, so far, correlations among their properties neither the vibrational analyses are reported yet. The polarity of N-X bonds, electronegativity, donor/acceptor characteristics of the different X groups were analysed for all members. The polarity of N1-X4 bonds have influence on dipole moments, volumes and on bond lengths of both rings while the chlorinated derivative has a higher reactivity due to its higher global electrophilicity index. NBO and AIM studies reveal the strong influence of Cl on densities of both rings of CBT and, on this derivative. Harmonic force fields evidence very good correlations between stretching force constants and assignments.
Fil: Manzur, María E.. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Darugar, Vahidreza. Ferdowsi University of Mashhad; Irán
Fil: Vakili, Mohammad. Ferdowsi University of Mashhad; Irán
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
description Here, the impact of different groups on the geometrical parameters, dipole moments, atomic charges, stabilization and solvation energies, molecular electrostatic potentials, densities rings, positions IR and UV bands and NMR chemical shifts of all members of the series of 1X-benzotriazole derivatives (X= H, CH3, Cl, NH2 and OH) have been investigated by using hybrid B3LYP/6-311++G** calculations because, so far, correlations among their properties neither the vibrational analyses are reported yet. The polarity of N-X bonds, electronegativity, donor/acceptor characteristics of the different X groups were analysed for all members. The polarity of N1-X4 bonds have influence on dipole moments, volumes and on bond lengths of both rings while the chlorinated derivative has a higher reactivity due to its higher global electrophilicity index. NBO and AIM studies reveal the strong influence of Cl on densities of both rings of CBT and, on this derivative. Harmonic force fields evidence very good correlations between stretching force constants and assignments.
publishDate 2023
dc.date.none.fl_str_mv 2023-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/258249
Manzur, María E.; Iramain, Maximiliano Alberto; Darugar, Vahidreza; Vakili, Mohammad; Brandan, Silvia Antonia; Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3); AMO Publisher; European Journal of Theoretical and Applied Sciences; 1; 3; 6-2023; 406-440
2786-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/258249
identifier_str_mv Manzur, María E.; Iramain, Maximiliano Alberto; Darugar, Vahidreza; Vakili, Mohammad; Brandan, Silvia Antonia; Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3); AMO Publisher; European Journal of Theoretical and Applied Sciences; 1; 3; 6-2023; 406-440
2786-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://ejtas.com/index.php/journal/article/view/112
info:eu-repo/semantics/altIdentifier/doi/10.59324/ejtas.2023.1(3).42
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv AMO Publisher
publisher.none.fl_str_mv AMO Publisher
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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