Vibrational study and force field of the citric acid dimer based on the SQM methodology

Autores
Brandán, Silvia Antonia; Bichara, Laura Cecilia; Lanús, Hernán Enrique; Ferrer, Evelina Gloria; Gramajo, Mónica Beatriz
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G() and B3LYP/6-311++ G methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242 cm - 1 together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.
Facultad de Ciencias Exactas
Materia
Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/3.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/34153

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network_name_str SEDICI (UNLP)
spelling Vibrational study and force field of the citric acid dimer based on the SQM methodologyBrandán, Silvia AntoniaBichara, Laura CeciliaLanús, Hernán EnriqueFerrer, Evelina GloriaGramajo, Mónica BeatrizCiencias ExactasChemistryanhydrous citricvibrational characterizationinfrared spectroscopyWe have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G() and B3LYP/6-311++ G methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242 cm - 1 together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.Facultad de Ciencias Exactas2011info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/34153enginfo:eu-repo/semantics/altIdentifier/url/http://www.hindawi.com/journals/apc/2011/347072/info:eu-repo/semantics/altIdentifier/issn/1687-7985info:eu-repo/semantics/altIdentifier/doi/10.1155/2011/347072info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/Creative Commons Attribution 3.0 Unported (CC BY 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T10:57:03Zoai:sedici.unlp.edu.ar:10915/34153Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 10:57:03.295SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Vibrational study and force field of the citric acid dimer based on the SQM methodology
title Vibrational study and force field of the citric acid dimer based on the SQM methodology
spellingShingle Vibrational study and force field of the citric acid dimer based on the SQM methodology
Brandán, Silvia Antonia
Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
title_short Vibrational study and force field of the citric acid dimer based on the SQM methodology
title_full Vibrational study and force field of the citric acid dimer based on the SQM methodology
title_fullStr Vibrational study and force field of the citric acid dimer based on the SQM methodology
title_full_unstemmed Vibrational study and force field of the citric acid dimer based on the SQM methodology
title_sort Vibrational study and force field of the citric acid dimer based on the SQM methodology
dc.creator.none.fl_str_mv Brandán, Silvia Antonia
Bichara, Laura Cecilia
Lanús, Hernán Enrique
Ferrer, Evelina Gloria
Gramajo, Mónica Beatriz
author Brandán, Silvia Antonia
author_facet Brandán, Silvia Antonia
Bichara, Laura Cecilia
Lanús, Hernán Enrique
Ferrer, Evelina Gloria
Gramajo, Mónica Beatriz
author_role author
author2 Bichara, Laura Cecilia
Lanús, Hernán Enrique
Ferrer, Evelina Gloria
Gramajo, Mónica Beatriz
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
topic Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
dc.description.none.fl_txt_mv We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G() and B3LYP/6-311++ G methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242 cm - 1 together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.
Facultad de Ciencias Exactas
description We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G() and B3LYP/6-311++ G methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242 cm - 1 together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.
publishDate 2011
dc.date.none.fl_str_mv 2011
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/34153
url http://sedici.unlp.edu.ar/handle/10915/34153
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.hindawi.com/journals/apc/2011/347072/
info:eu-repo/semantics/altIdentifier/issn/1687-7985
info:eu-repo/semantics/altIdentifier/doi/10.1155/2011/347072
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/
Creative Commons Attribution 3.0 Unported (CC BY 3.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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