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oai:uvadoc.uva.es:10324/695812024-09-03T19:01:01Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
UVaDOC author Verde Domínguez, Andrés author Blanco Rodríguez, Susana author López Alonso, Juan Carlos 2024-09-03T09:00:08Z 2024-09-03T09:00:08Z 2022 Molecules, 2023, Vol. 28, Nº. 1, 159 1420-3049 https://uvadoc.uva.es/handle/10324/69581 10.3390/molecules28010159 159 1 Molecules 28 1420-3049 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. eng Atribución 4.0 Internacional Polyphenols Polifenoles Phenolic acids Fenoles Bioactive compounds Compuestos bioactivos Antioxidants Antioxidantes Laser ablation Spectroscopy Molecular spectroscopy Molecular rotation Espectroscopia de rotación Analytical chemistry The conformations of isolated gallic acid: a laser-ablation rotational study info:eu-repo/semantics/article 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URL https://uvadoc.uva.es/bitstream/10324/69581/1/The-Conformations-of-Isolated-Gallic-Acid.pdf File MD5 fe804c5483c0eb093cf8b8d5b0e062e9 963551 application/pdf The-Conformations-of-Isolated-Gallic-Acid.pdf