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

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...

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Autores principales: Brandán, Silvia Antonia, Bichara, Laura Cecilia, Lanús, Hernán Enrique, Ferrer, Evelina Gloria, Gramajo, Mónica Beatriz
Formato: Articulo
Lenguaje:Inglés
Publicado: 2011
Materias:
Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/34153
http://www.hindawi.com/journals/apc/2011/347072/
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-34153
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
spellingShingle Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
Brandán, Silvia Antonia
Bichara, Laura Cecilia
Lanús, Hernán Enrique
Ferrer, Evelina Gloria
Gramajo, Mónica Beatriz
Vibrational study and force field of the citric acid dimer based on the SQM methodology
topic_facet Ciencias Exactas
Chemistry
anhydrous citric
vibrational characterization
infrared spectroscopy
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.
format Articulo
Articulo
author Brandán, Silvia Antonia
Bichara, Laura Cecilia
Lanús, Hernán Enrique
Ferrer, Evelina Gloria
Gramajo, Mónica Beatriz
author_facet Brandán, Silvia Antonia
Bichara, Laura Cecilia
Lanús, Hernán Enrique
Ferrer, Evelina Gloria
Gramajo, Mónica Beatriz
author_sort Brandán, Silvia Antonia
title Vibrational study and force field of the citric acid dimer based on the SQM methodology
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
publishDate 2011
url http://sedici.unlp.edu.ar/handle/10915/34153
http://www.hindawi.com/journals/apc/2011/347072/
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