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Título
Molecular structure of salicylic acid and its hydrates: A rotational spectroscopy study
Año del Documento
2024
Editorial
MDPI
Descripción
Producción Científica
Documento Fuente
International Journal of Molecular Sciences, 2024, Vol. 25, Nº. 7, 4074
Abstract
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.
Materias (normalizadas)
Molecular structure
Moléculas - Estructura
Salicylic acid
Salicílico, Acido
Molecular spectroscopy
Spectroscopy
Espectroscopia de rotación
Molecular rotation
Espectroscopia de rotación
Water chemistry
Water
Agua - Análisis
Biomolecules
Biomoléculas
Materias Unesco
2210 Química Física
2210.20 Espectroscopia Molecular
2209.21 Espectroscopia
2204.05 Gases
ISSN
1422-0067
Revisión por pares
SI
Patrocinador
Ministerio de Ciencia e Innovación - (Grant PID2021- 125207NB-C33)
Junta de Castilla y León - (Grant INFRARED-FEDER IR2020-1-UVa02)
Junta de Castilla y León - (Grant INFRARED-FEDER IR2020-1-UVa02)
Version del Editor
Propietario de los Derechos
© 2024 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