Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea

Autores
Gil, Diego Mauricio; Defonsi Lestard, Maria Eliana; Estevez Hernandez, O.; Duque, J.; Reguera, E.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes was performed on basis of the calculated frequencies and comparing with the reported IR and Raman spectra for that thiourea derivative. UV-visible absorption spectra of the compound dissolved in methanol were recorded and analyzed using time dependent density functional theory (TD-DFT). The calculated values for the geometrical parameters of the title compound are consistent with the ones reported from XRD studies. The stability of the molecule, related to hyper-conjugative interactions, and electron delocalization were evaluated using natural bond orbital (NBO) analysis. Intramolecular interactions were studied by AIM approach. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. Molecular electrostatic potential map was performed by the DFT method.
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Estevez Hernandez, O.. Universidad de la Habana; Cuba
Fil: Duque, J.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; México
Fil: Reguera, E.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; México
Materia
1-Benzyl-3-(2-Furoyl) Thiourea
Dft Calculations
Ir And Raman Spectroscopy
Aim Approach
Nbo Analysis
Homo-Lumo
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/6803
Acceder
id CONICETDig_4ceb30ad85c9fc32afe43e5ebfc1c869
oai_identifier_str oai:ri.conicet.gov.ar:11336/6803
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thioureaGil, Diego MauricioDefonsi Lestard, Maria ElianaEstevez Hernandez, O.Duque, J.Reguera, E.1-Benzyl-3-(2-Furoyl) ThioureaDft CalculationsIr And Raman SpectroscopyAim ApproachNbo AnalysisHomo-Lumohttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes was performed on basis of the calculated frequencies and comparing with the reported IR and Raman spectra for that thiourea derivative. UV-visible absorption spectra of the compound dissolved in methanol were recorded and analyzed using time dependent density functional theory (TD-DFT). The calculated values for the geometrical parameters of the title compound are consistent with the ones reported from XRD studies. The stability of the molecule, related to hyper-conjugative interactions, and electron delocalization were evaluated using natural bond orbital (NBO) analysis. Intramolecular interactions were studied by AIM approach. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. Molecular electrostatic potential map was performed by the DFT method.Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; ArgentinaFil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Estevez Hernandez, O.. Universidad de la Habana; CubaFil: Duque, J.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; MéxicoFil: Reguera, E.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; MéxicoElsevier2015-03-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6803Gil, Diego Mauricio; Defonsi Lestard, Maria Eliana; Estevez Hernandez, O.; Duque, J.; Reguera, E.; Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea; Elsevier; Spectrochimica Acta A: Molecular And Biomolecular Spectroscopy; 145; 9-3-2015; 553-5620584-8539enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2015.02.071info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/pmid/25801444info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142515002449info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:08:25Zoai:ri.conicet.gov.ar:11336/6803instacron: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:34982025-09-10 13:08:26.182CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
title Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
spellingShingle Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
Gil, Diego Mauricio
1-Benzyl-3-(2-Furoyl) Thiourea
Dft Calculations
Ir And Raman Spectroscopy
Aim Approach
Nbo Analysis
Homo-Lumo
title_short Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
title_full Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
title_fullStr Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
title_full_unstemmed Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
title_sort Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
dc.creator.none.fl_str_mv Gil, Diego Mauricio
Defonsi Lestard, Maria Eliana
Estevez Hernandez, O.
Duque, J.
Reguera, E.
author Gil, Diego Mauricio
author_facet Gil, Diego Mauricio
Defonsi Lestard, Maria Eliana
Estevez Hernandez, O.
Duque, J.
Reguera, E.
author_role author
author2 Defonsi Lestard, Maria Eliana
Estevez Hernandez, O.
Duque, J.
Reguera, E.
author2_role author
author
author
author
dc.subject.none.fl_str_mv 1-Benzyl-3-(2-Furoyl) Thiourea
Dft Calculations
Ir And Raman Spectroscopy
Aim Approach
Nbo Analysis
Homo-Lumo
topic 1-Benzyl-3-(2-Furoyl) Thiourea
Dft Calculations
Ir And Raman Spectroscopy
Aim Approach
Nbo Analysis
Homo-Lumo
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes was performed on basis of the calculated frequencies and comparing with the reported IR and Raman spectra for that thiourea derivative. UV-visible absorption spectra of the compound dissolved in methanol were recorded and analyzed using time dependent density functional theory (TD-DFT). The calculated values for the geometrical parameters of the title compound are consistent with the ones reported from XRD studies. The stability of the molecule, related to hyper-conjugative interactions, and electron delocalization were evaluated using natural bond orbital (NBO) analysis. Intramolecular interactions were studied by AIM approach. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. Molecular electrostatic potential map was performed by the DFT method.
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Estevez Hernandez, O.. Universidad de la Habana; Cuba
Fil: Duque, J.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; México
Fil: Reguera, E.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; México
description Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes was performed on basis of the calculated frequencies and comparing with the reported IR and Raman spectra for that thiourea derivative. UV-visible absorption spectra of the compound dissolved in methanol were recorded and analyzed using time dependent density functional theory (TD-DFT). The calculated values for the geometrical parameters of the title compound are consistent with the ones reported from XRD studies. The stability of the molecule, related to hyper-conjugative interactions, and electron delocalization were evaluated using natural bond orbital (NBO) analysis. Intramolecular interactions were studied by AIM approach. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. Molecular electrostatic potential map was performed by the DFT method.
publishDate 2015
dc.date.none.fl_str_mv 2015-03-09
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/11336/6803
Gil, Diego Mauricio; Defonsi Lestard, Maria Eliana; Estevez Hernandez, O.; Duque, J.; Reguera, E.; Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea; Elsevier; Spectrochimica Acta A: Molecular And Biomolecular Spectroscopy; 145; 9-3-2015; 553-562
0584-8539
url http://hdl.handle.net/11336/6803
identifier_str_mv Gil, Diego Mauricio; Defonsi Lestard, Maria Eliana; Estevez Hernandez, O.; Duque, J.; Reguera, E.; Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea; Elsevier; Spectrochimica Acta A: Molecular And Biomolecular Spectroscopy; 145; 9-3-2015; 553-562
0584-8539
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2015.02.071
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/pmid/25801444
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142515002449
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 12.993085

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