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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/34153
Ver los metadatos del registro completo
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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 |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/3.0/ Creative Commons Attribution 3.0 Unported (CC BY 3.0) |
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openAccess |
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http://creativecommons.org/licenses/by/3.0/ Creative Commons Attribution 3.0 Unported (CC BY 3.0) |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
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