RT info:eu-repo/semantics/article
T1 The conformations of isolated gallic acid: a laser-ablation rotational study
A1 Verde Domínguez, Andrés
A1 Blanco Rodríguez, Susana
A1 López Alonso, Juan Carlos
K1 Polyphenols
K1 Polifenoles
K1 Phenolic acids
K1 Fenoles
K1 Bioactive compounds
K1 Compuestos bioactivos
K1 Antioxidants
K1 Antioxidantes
K1 Laser ablation
K1 Spectroscopy
K1 Molecular spectroscopy
K1 Molecular rotation
K1 Espectroscopia de rotación
K1 Analytical chemistry
K1 2301 Química Analítica
K1 2209.21 Espectroscopia
K1 2206.07 Espectroscopia Molecular
AB 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.
PB MDPI
SN 1420-3049
YR 2022
FD 2022
LK https://uvadoc.uva.es/handle/10324/69581
UL https://uvadoc.uva.es/handle/10324/69581
LA eng
NO Molecules, 2023, Vol. 28, Nº. 1, 159
NO Producción Científica
DS UVaDOC
RD 18-sep-2024