Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/69581
Título
The conformations of isolated gallic acid: a laser-ablation rotational study
Año del Documento
2022
Editorial
MDPI
Descripción
Producción Científica
Documento Fuente
Molecules, 2023, Vol. 28, Nº. 1, 159
Abstract
The 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.
Materias (normalizadas)
Polyphenols
Polifenoles
Phenolic acids
Fenoles
Bioactive compounds
Compuestos bioactivos
Antioxidants
Antioxidantes
Laser ablation
Spectroscopy
Molecular spectroscopy
Molecular rotation
Espectroscopia de rotación
Analytical chemistry
Materias Unesco
2301 Química Analítica
2209.21 Espectroscopia
2206.07 Espectroscopia Molecular
ISSN
1420-3049
Revisión por pares
SI
Patrocinador
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)
Ministerio de Economía y Competitividad - (Grant CTQ2016-75253-P)
Ministerio de Ciencia e Innovación - (Grant PID2021-125207NB-C33)
Version del Editor
Propietario de los Derechos
© 2022 The authors
Idioma
eng
Tipo de versión
info:eu-repo/semantics/publishedVersion
Derechos
openAccess
Collections
Files in this item
Except where otherwise noted, this item's license is described as Atribución 4.0 Internacional