The conformations of isolated gallic acid: a laser-ablation rotational study

Producción Científica

Detalles Bibliográficos
Autores: Verde Domínguez, Andrés, Blanco Rodríguez, Susana, López Alonso, Juan Carlos
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/69581
Acceso en línea:https://doi.org/10.3390/molecules28010159
https://uvadoc.uva.es/handle/10324/69581
Access Level:acceso abierto
Palabra clave:Polyphenols
Polifenoles
Phenolic acids
Fenoles
Bioactive compounds
Compuestos bioactivos
Antioxidants
Antioxidantes
Laser ablation
Spectroscopy
Molecular spectroscopy
Molecular rotation
Espectroscopia de rotación
Analytical chemistry
2301 Química Analítica
2209.21 Espectroscopia
2206.07 Espectroscopia Molecular
id ES_e7b02c4e174b6adfbabfd20d1e205e61
oai_identifier_str oai:uvadoc.uva.es:10324/69581
network_acronym_str ES
network_name_str España
repository_id_str
spelling The conformations of isolated gallic acid: a laser-ablation rotational studyVerde Domínguez, AndrésBlanco Rodríguez, SusanaLópez Alonso, Juan CarlosPolyphenolsPolifenolesPhenolic acidsFenolesBioactive compoundsCompuestos bioactivosAntioxidantsAntioxidantesLaser ablationSpectroscopyMolecular spectroscopyMolecular rotationEspectroscopia de rotaciónAnalytical chemistry2301 Química Analítica2209.21 Espectroscopia2206.07 Espectroscopia MolecularProducción CientíficaThe rotational spectrum of laser-ablated gallic acid has been recorded using CP-FTMW spectroscopy. Two rotamers have been detected, and their rotational spectra have been assigned and analyzed to obtain the molecular spectroscopic parameters. The observed rotamers have been unambiguously identified in the light of theoretical computations, based on the comparison of the experimental line intensities and rotational parameters with the rotational constants and electric dipole moments predicted from theoretical calculations. The values of the planar inertial moments confirm that the observed conformers are planar, and their relative stability and population have been determined from relative intensity measurements. The B3LYP-D3/6-311++G(2d,p) level has been shown to be the best method among a series of levels normally used to predict the rotational parameters in rotational spectroscopy. In the observed conformers, the three adjacent OH groups are arranged in a sequential form, and the only difference between them lies in the orientation of the COOH group. Although weak attractive OH···O interactions seem to exist, the analysis of the electron density topology does not show the existence of any critical point corresponding to these interactions.Junta de Castilla y Leon - (Grant INFRARED-FEDER IR2020-1-UVa02)Ministerio de Economía y Competitividad - (Grant CTQ2016-75253-P)Ministerio de Ciencia e Innovación - (Grant PID2021-125207NB-C33)MDPI2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://doi.org/10.3390/molecules28010159https://uvadoc.uva.es/handle/10324/69581reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://www.mdpi.com/1420-3049/28/1/159info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/oai:uvadoc.uva.es:10324/695812026-06-13T12:44:47Z
dc.title.none.fl_str_mv The conformations of isolated gallic acid: a laser-ablation rotational study
title The conformations of isolated gallic acid: a laser-ablation rotational study
spellingShingle The conformations of isolated gallic acid: a laser-ablation rotational study
Verde Domínguez, Andrés
Polyphenols
Polifenoles
Phenolic acids
Fenoles
Bioactive compounds
Compuestos bioactivos
Antioxidants
Antioxidantes
Laser ablation
Spectroscopy
Molecular spectroscopy
Molecular rotation
Espectroscopia de rotación
Analytical chemistry
2301 Química Analítica
2209.21 Espectroscopia
2206.07 Espectroscopia Molecular
title_short The conformations of isolated gallic acid: a laser-ablation rotational study
title_full The conformations of isolated gallic acid: a laser-ablation rotational study
title_fullStr The conformations of isolated gallic acid: a laser-ablation rotational study
title_full_unstemmed The conformations of isolated gallic acid: a laser-ablation rotational study
title_sort The conformations of isolated gallic acid: a laser-ablation rotational study
dc.creator.none.fl_str_mv Verde Domínguez, Andrés
Blanco Rodríguez, Susana
López Alonso, Juan Carlos
author Verde Domínguez, Andrés
author_facet Verde Domínguez, Andrés
Blanco Rodríguez, Susana
López Alonso, Juan Carlos
author_role author
author2 Blanco Rodríguez, Susana
López Alonso, Juan Carlos
author2_role author
author
dc.subject.none.fl_str_mv Polyphenols
Polifenoles
Phenolic acids
Fenoles
Bioactive compounds
Compuestos bioactivos
Antioxidants
Antioxidantes
Laser ablation
Spectroscopy
Molecular spectroscopy
Molecular rotation
Espectroscopia de rotación
Analytical chemistry
2301 Química Analítica
2209.21 Espectroscopia
2206.07 Espectroscopia Molecular
topic Polyphenols
Polifenoles
Phenolic acids
Fenoles
Bioactive compounds
Compuestos bioactivos
Antioxidants
Antioxidantes
Laser ablation
Spectroscopy
Molecular spectroscopy
Molecular rotation
Espectroscopia de rotación
Analytical chemistry
2301 Química Analítica
2209.21 Espectroscopia
2206.07 Espectroscopia Molecular
description Producción Científica
publishDate 2022
dc.date.none.fl_str_mv 2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.3390/molecules28010159
https://uvadoc.uva.es/handle/10324/69581
url https://doi.org/10.3390/molecules28010159
https://uvadoc.uva.es/handle/10324/69581
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://www.mdpi.com/1420-3049/28/1/159
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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