Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone

Autores
Lizarraga, Emilio Fernando; Romano, Élida; Rudyk, Roxana Amelia; Catalan, Cesar Atilio Nazareno; Brandan, Silvia Antonia
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Structural and vibrational properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone, isolated from Senecio nutans Sch. Bip. (Asteraceae) were studied by infrared and Raman spectroscopies in solid phase.The Density Functional Theory (DFT) method together with Pople’s basis set show seven stable conformers for the compound in the gas phase and that only two conformations are probably present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometry were calculated at B3LYP/6-31G⁄and B3LYP/6-311++G⁄⁄ levels. For a complete assignment of the vibrational spectra, DFT calculations were combined with Pulay´ s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. Then, a complete assignment of all the observed bands in the vibrational spectra was performed. The natural bond orbital (NBO) study reveals the characteristics of the electronic delocalization of the two stable structures, while the corresponding topological properties of electronic charge density were analyzed by employing Bader’s Atoms in the Molecules theory (AIM).
Fil: Lizarraga, Emilio Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Rudyk, Roxana Amelia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Materia
4-Hydroxy-3-(3-methyl-2- butenyl)acetophenone
Vibrational spectra
Molecular structure
Force field
DFT calculations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/241384
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/241384
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenoneLizarraga, Emilio FernandoRomano, ÉlidaRudyk, Roxana AmeliaCatalan, Cesar Atilio NazarenoBrandan, Silvia Antonia4-Hydroxy-3-(3-methyl-2- butenyl)acetophenoneVibrational spectraMolecular structureForce fieldDFT calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Structural and vibrational properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone, isolated from Senecio nutans Sch. Bip. (Asteraceae) were studied by infrared and Raman spectroscopies in solid phase.The Density Functional Theory (DFT) method together with Pople’s basis set show seven stable conformers for the compound in the gas phase and that only two conformations are probably present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometry were calculated at B3LYP/6-31G⁄and B3LYP/6-311++G⁄⁄ levels. For a complete assignment of the vibrational spectra, DFT calculations were combined with Pulay´ s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. Then, a complete assignment of all the observed bands in the vibrational spectra was performed. The natural bond orbital (NBO) study reveals the characteristics of the electronic delocalization of the two stable structures, while the corresponding topological properties of electronic charge density were analyzed by employing Bader’s Atoms in the Molecules theory (AIM).Fil: Lizarraga, Emilio Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Rudyk, Roxana Amelia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaPergamon-Elsevier Science Ltd2012-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/241384Lizarraga, Emilio Fernando; Romano, Élida; Rudyk, Roxana Amelia; Catalan, Cesar Atilio Nazareno; Brandan, Silvia Antonia; Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 97; 11-2012; 202-2081386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2012.06.004info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:50Zoai:ri.conicet.gov.ar:11336/241384instacron: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:34982025-09-03 09:58:50.924CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
title Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
spellingShingle Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
Lizarraga, Emilio Fernando
4-Hydroxy-3-(3-methyl-2- butenyl)acetophenone
Vibrational spectra
Molecular structure
Force field
DFT calculations
title_short Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
title_full Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
title_fullStr Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
title_full_unstemmed Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
title_sort Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone
dc.creator.none.fl_str_mv Lizarraga, Emilio Fernando
Romano, Élida
Rudyk, Roxana Amelia
Catalan, Cesar Atilio Nazareno
Brandan, Silvia Antonia
author Lizarraga, Emilio Fernando
author_facet Lizarraga, Emilio Fernando
Romano, Élida
Rudyk, Roxana Amelia
Catalan, Cesar Atilio Nazareno
Brandan, Silvia Antonia
author_role author
author2 Romano, Élida
Rudyk, Roxana Amelia
Catalan, Cesar Atilio Nazareno
Brandan, Silvia Antonia
author2_role author
author
author
author
dc.subject.none.fl_str_mv 4-Hydroxy-3-(3-methyl-2- butenyl)acetophenone
Vibrational spectra
Molecular structure
Force field
DFT calculations
topic 4-Hydroxy-3-(3-methyl-2- butenyl)acetophenone
Vibrational spectra
Molecular structure
Force field
DFT calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Structural and vibrational properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone, isolated from Senecio nutans Sch. Bip. (Asteraceae) were studied by infrared and Raman spectroscopies in solid phase.The Density Functional Theory (DFT) method together with Pople’s basis set show seven stable conformers for the compound in the gas phase and that only two conformations are probably present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometry were calculated at B3LYP/6-31G⁄and B3LYP/6-311++G⁄⁄ levels. For a complete assignment of the vibrational spectra, DFT calculations were combined with Pulay´ s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. Then, a complete assignment of all the observed bands in the vibrational spectra was performed. The natural bond orbital (NBO) study reveals the characteristics of the electronic delocalization of the two stable structures, while the corresponding topological properties of electronic charge density were analyzed by employing Bader’s Atoms in the Molecules theory (AIM).
Fil: Lizarraga, Emilio Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Rudyk, Roxana Amelia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
description Structural and vibrational properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone, isolated from Senecio nutans Sch. Bip. (Asteraceae) were studied by infrared and Raman spectroscopies in solid phase.The Density Functional Theory (DFT) method together with Pople’s basis set show seven stable conformers for the compound in the gas phase and that only two conformations are probably present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometry were calculated at B3LYP/6-31G⁄and B3LYP/6-311++G⁄⁄ levels. For a complete assignment of the vibrational spectra, DFT calculations were combined with Pulay´ s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. Then, a complete assignment of all the observed bands in the vibrational spectra was performed. The natural bond orbital (NBO) study reveals the characteristics of the electronic delocalization of the two stable structures, while the corresponding topological properties of electronic charge density were analyzed by employing Bader’s Atoms in the Molecules theory (AIM).
publishDate 2012
dc.date.none.fl_str_mv 2012-11
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/11336/241384
Lizarraga, Emilio Fernando; Romano, Élida; Rudyk, Roxana Amelia; Catalan, Cesar Atilio Nazareno; Brandan, Silvia Antonia; Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 97; 11-2012; 202-208
1386-1425
CONICET Digital
CONICET
url http://hdl.handle.net/11336/241384
identifier_str_mv Lizarraga, Emilio Fernando; Romano, Élida; Rudyk, Roxana Amelia; Catalan, Cesar Atilio Nazareno; Brandan, Silvia Antonia; Structural study, coordinated normal analysis and vibrational spectra of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 97; 11-2012; 202-208
1386-1425
CONICET Digital
CONICET
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.2012.06.004
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 13.13397

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