Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species

Theoretical studies on 1H-indole-3-acetic acid (IAA) were performed to investigate the conformational properties of dimeric species and vibrational spectra. Experimental infrared spectra at 100 K and 297 K and Raman spectrum at 297 K were analyzed and compared against calculations performed at B3LYP...

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Autores principales:	Lobayan, Rosana M., Pérez Schmit, María C., Jubert, Alicia Haydeé, Vitale, Arturo Alberto
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2011
Materias:	Química Density functional theory 1H-Indole-3-Acetic Acid (IAA) Infrared spectroscopy Raman spectroscopy
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/132540
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-132540
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Density functional theory 1H-Indole-3-Acetic Acid (IAA) Infrared spectroscopy Raman spectroscopy
spellingShingle	Química Density functional theory 1H-Indole-3-Acetic Acid (IAA) Infrared spectroscopy Raman spectroscopy Lobayan, Rosana M. Pérez Schmit, María C. Jubert, Alicia Haydeé Vitale, Arturo Alberto Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species
topic_facet	Química Density functional theory 1H-Indole-3-Acetic Acid (IAA) Infrared spectroscopy Raman spectroscopy
description	Theoretical studies on 1H-indole-3-acetic acid (IAA) were performed to investigate the conformational properties of dimeric species and vibrational spectra. Experimental infrared spectra at 100 K and 297 K and Raman spectrum at 297 K were analyzed and compared against calculations performed at B3LYP/6-31G** level. A exploratory study of the conformational space of dimeric species was performed. Our analysis showed that dimeric forms predicted theoretically contribute distinctively to the assignments of experimental results. These structures are defined by the orientation of the acetyl moieties with respect to the plane of indole ring. The dimers are formed by two symmetrical IAA monomers (one of them with the acetyl moiety upward oriented, Re-face, and the other isomer having the acetyl moiety downward oriented, Si-face) in tail-to-tail way. The X-ray geometry and FTIR vibrational frequencies were compared with the results of DFT calculations. A conformational equilibrium involving the non-equivalent IAA dimers: CCT-CCT, A+A+T-A-A-T, A+A-T-A-A+T, and A+CT-A-CT was found. The relation of the conformational properties of the IAA molecule with the features of the vibrational spectra was described in detail. The band assignments were discussed as related to the conformations properties. Our analysis shows the significance of the theoretical study of the conformational space of the monomeric molecule in the rationalization of experimental results.
format	Articulo Articulo
author	Lobayan, Rosana M. Pérez Schmit, María C. Jubert, Alicia Haydeé Vitale, Arturo Alberto
author_facet	Lobayan, Rosana M. Pérez Schmit, María C. Jubert, Alicia Haydeé Vitale, Arturo Alberto
author_sort	Lobayan, Rosana M.
title	Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species
title_short	Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species
title_full	Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species
title_fullStr	Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species
title_full_unstemmed	Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species
title_sort	theoretical studies and vibrational spectra of 1h -indole-3-acetic acid: exploratory conformational analysis of dimeric species
publishDate	2011
url	http://sedici.unlp.edu.ar/handle/10915/132540
work_keys_str_mv	AT lobayanrosanam theoreticalstudiesandvibrationalspectraof1hindole3aceticacidexploratoryconformationalanalysisofdimericspecies AT perezschmitmariac theoreticalstudiesandvibrationalspectraof1hindole3aceticacidexploratoryconformationalanalysisofdimericspecies AT jubertaliciahaydee theoreticalstudiesandvibrationalspectraof1hindole3aceticacidexploratoryconformationalanalysisofdimericspecies AT vitalearturoalberto theoreticalstudiesandvibrationalspectraof1hindole3aceticacidexploratoryconformationalanalysisofdimericspecies
bdutipo_str	Repositorios
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Theoretical studies and vibrational spectra of 1H -indole-3-acetic acid: Exploratory conformational analysis of dimeric species

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