RT info:eu-repo/semantics/article
T1 Molecular structure of salicylic acid and its hydrates: A rotational spectroscopy study
A1 Macario Farto, Alberto
A1 López Alonso, Juan Carlos
A1 Blanco Rodríguez, Susana
K1 Molecular structure
K1 Moléculas - Estructura
K1 Salicylic acid
K1 Salicílico, Acido
K1 Molecular spectroscopy
K1 Spectroscopy
K1 Espectroscopia de rotación
K1 Molecular rotation
K1 Espectroscopia de rotación
K1 Water chemistry
K1 Water
K1 Agua - Análisis
K1 Biomolecules
K1 Biomoléculas
K1 2210 Química Física
K1 2210.20 Espectroscopia Molecular
K1 2209.21 Espectroscopia
K1 2204.05 Gases
AB We present a study of salicylic acid and its hydrates, with up to four water molecules, done by employing chirped-pulse Fourier transform microwave spectroscopy. We employed the spectral data set of the parent, 13C, and 2H isotopologues to determine the molecular structure and characterize the intra- and intermolecular interactions of salicylic acid and its monohydrate. Complementary theoretical calculations were done to support the analysis of the experimental results. For the monomer, we analyzed structural properties, such as the angular-group-induced bond alternation (AGIBA) effect. In the microsolvates, we analyzed their main structural features dominated by the interaction of water with the carboxylic acid group. This work contributes to seeding information on how water molecules accumulate around this group. Moreover, we discussed the role of cooperative effects further stabilizing the observed inter- and intramolecular hydrogen bond interactions.
PB MDPI
SN 1422-0067
YR 2024
FD 2024
LK https://uvadoc.uva.es/handle/10324/67672
UL https://uvadoc.uva.es/handle/10324/67672
LA eng
NO International Journal of Molecular Sciences, 2024, Vol. 25, Nº. 7, 4074
NO Producción Científica
DS UVaDOC
RD 17-jul-2024