Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer
- Autores
- Brandan, Silvia Antonia; Márquez López, F.; Montejo, M.; López González, J. J.; Ben Altabef, Aída
- Año de publicación
- 2010
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Theoretical calculations on the molecular geometry and the vibrational spectrum of 4-hydroxybenzoic acid were carried out by the Density Functional Theory (DFT/B3LYP) method. In addition, IR and Raman spectra of the 4-hydroxybenzoic acid in solid phase were newly recorded using them in conjunction the experimental and theoretical data (including SQM calculations), a vibrational analysis of this molecular specie was accomplished and a reassignment of the normal modes corresponding to some spectral bands was proposed. The geometries of monomers and dimers in gas phase were optimized using the DFT B3LYP method with the 6-31G*, D95** and 6-311++G** basis sets. Also, both the vibrational spectra recorded and the results of the theoretical calculations show the presence of one stable conformer for the 4-hydroxybenzoic acid cyclic dimer. The B3LYP/6-31G* method was used to study the structure for cyclic dimer of 4-hydroxybenzoic acid and for a complete assignment our results were compared with results of the cyclic dimer of benzoic acid. A scaled quantum mechanical analysis was carried out to yield the best set of harmonic force constants. The formation of the hydrogen bond was investigated in terms of the charge density by the AIM program and by the NBO calculations.
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Márquez López, F.. Universidad de Jaén; España
Fil: Montejo, M.. Universidad de Jaén; España
Fil: López González, J. J.. Universidad de Jaén; España
Fil: Ben Altabef, Aída. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. 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 - Materia
-
Experimental Vibrational Spectrum
4-Hydroxybenzoic Acid
Monomer
Demer - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/77642
Ver los metadatos del registro completo
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Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimerBrandan, Silvia AntoniaMárquez López, F.Montejo, M.López González, J. J.Ben Altabef, AídaExperimental Vibrational Spectrum4-Hydroxybenzoic AcidMonomerDemerhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Theoretical calculations on the molecular geometry and the vibrational spectrum of 4-hydroxybenzoic acid were carried out by the Density Functional Theory (DFT/B3LYP) method. In addition, IR and Raman spectra of the 4-hydroxybenzoic acid in solid phase were newly recorded using them in conjunction the experimental and theoretical data (including SQM calculations), a vibrational analysis of this molecular specie was accomplished and a reassignment of the normal modes corresponding to some spectral bands was proposed. The geometries of monomers and dimers in gas phase were optimized using the DFT B3LYP method with the 6-31G*, D95** and 6-311++G** basis sets. Also, both the vibrational spectra recorded and the results of the theoretical calculations show the presence of one stable conformer for the 4-hydroxybenzoic acid cyclic dimer. The B3LYP/6-31G* method was used to study the structure for cyclic dimer of 4-hydroxybenzoic acid and for a complete assignment our results were compared with results of the cyclic dimer of benzoic acid. A scaled quantum mechanical analysis was carried out to yield the best set of harmonic force constants. The formation of the hydrogen bond was investigated in terms of the charge density by the AIM program and by the NBO calculations.Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Márquez López, F.. Universidad de Jaén; EspañaFil: Montejo, M.. Universidad de Jaén; EspañaFil: López González, J. J.. Universidad de Jaén; EspañaFil: Ben Altabef, Aída. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. 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; ArgentinaPergamon-Elsevier Science Ltd2010-05info: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/11336/77642Brandan, Silvia Antonia; Márquez López, F.; Montejo, M.; López González, J. J.; Ben Altabef, Aída; Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 75; 5; 5-2010; 1422-14341386-1425CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2010.01.012info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1386142510000569?via%3Dihubinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:06:35Zoai:ri.conicet.gov.ar:11336/77642instacron: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 10:06:36.019CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer |
title |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer |
spellingShingle |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer Brandan, Silvia Antonia Experimental Vibrational Spectrum 4-Hydroxybenzoic Acid Monomer Demer |
title_short |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer |
title_full |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer |
title_fullStr |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer |
title_full_unstemmed |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer |
title_sort |
Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer |
dc.creator.none.fl_str_mv |
Brandan, Silvia Antonia Márquez López, F. Montejo, M. López González, J. J. Ben Altabef, Aída |
author |
Brandan, Silvia Antonia |
author_facet |
Brandan, Silvia Antonia Márquez López, F. Montejo, M. López González, J. J. Ben Altabef, Aída |
author_role |
author |
author2 |
Márquez López, F. Montejo, M. López González, J. J. Ben Altabef, Aída |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
Experimental Vibrational Spectrum 4-Hydroxybenzoic Acid Monomer Demer |
topic |
Experimental Vibrational Spectrum 4-Hydroxybenzoic Acid Monomer Demer |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
Theoretical calculations on the molecular geometry and the vibrational spectrum of 4-hydroxybenzoic acid were carried out by the Density Functional Theory (DFT/B3LYP) method. In addition, IR and Raman spectra of the 4-hydroxybenzoic acid in solid phase were newly recorded using them in conjunction the experimental and theoretical data (including SQM calculations), a vibrational analysis of this molecular specie was accomplished and a reassignment of the normal modes corresponding to some spectral bands was proposed. The geometries of monomers and dimers in gas phase were optimized using the DFT B3LYP method with the 6-31G*, D95** and 6-311++G** basis sets. Also, both the vibrational spectra recorded and the results of the theoretical calculations show the presence of one stable conformer for the 4-hydroxybenzoic acid cyclic dimer. The B3LYP/6-31G* method was used to study the structure for cyclic dimer of 4-hydroxybenzoic acid and for a complete assignment our results were compared with results of the cyclic dimer of benzoic acid. A scaled quantum mechanical analysis was carried out to yield the best set of harmonic force constants. The formation of the hydrogen bond was investigated in terms of the charge density by the AIM program and by the NBO calculations. Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina Fil: Márquez López, F.. Universidad de Jaén; España Fil: Montejo, M.. Universidad de Jaén; España Fil: López González, J. J.. Universidad de Jaén; España Fil: Ben Altabef, Aída. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. 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 |
description |
Theoretical calculations on the molecular geometry and the vibrational spectrum of 4-hydroxybenzoic acid were carried out by the Density Functional Theory (DFT/B3LYP) method. In addition, IR and Raman spectra of the 4-hydroxybenzoic acid in solid phase were newly recorded using them in conjunction the experimental and theoretical data (including SQM calculations), a vibrational analysis of this molecular specie was accomplished and a reassignment of the normal modes corresponding to some spectral bands was proposed. The geometries of monomers and dimers in gas phase were optimized using the DFT B3LYP method with the 6-31G*, D95** and 6-311++G** basis sets. Also, both the vibrational spectra recorded and the results of the theoretical calculations show the presence of one stable conformer for the 4-hydroxybenzoic acid cyclic dimer. The B3LYP/6-31G* method was used to study the structure for cyclic dimer of 4-hydroxybenzoic acid and for a complete assignment our results were compared with results of the cyclic dimer of benzoic acid. A scaled quantum mechanical analysis was carried out to yield the best set of harmonic force constants. The formation of the hydrogen bond was investigated in terms of the charge density by the AIM program and by the NBO calculations. |
publishDate |
2010 |
dc.date.none.fl_str_mv |
2010-05 |
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/11336/77642 Brandan, Silvia Antonia; Márquez López, F.; Montejo, M.; López González, J. J.; Ben Altabef, Aída; Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 75; 5; 5-2010; 1422-1434 1386-1425 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/77642 |
identifier_str_mv |
Brandan, Silvia Antonia; Márquez López, F.; Montejo, M.; López González, J. J.; Ben Altabef, Aída; Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer; Pergamon-Elsevier Science Ltd; Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy; 75; 5; 5-2010; 1422-1434 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.2010.01.012 info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1386142510000569?via%3Dihub |
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 |
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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1844613916566487040 |
score |
13.070432 |