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oai:uvadoc.uva.es:10324/676722024-11-04T08:50:26Zcom_10324_1186com_10324_931com_10324_894col_10324_1404

Macario Farto, Alberto López Alonso, Juan Carlos Blanco Rodríguez, Susana 2024-05-15T11:39:47Z 2024-05-15T11:39:47Z 2024 International Journal of Molecular Sciences, 2024, Vol. 25, Nº. 7, 4074 1422-0067 https://uvadoc.uva.es/handle/10324/67672 10.3390/ijms25074074 4074 7 International Journal of Molecular Sciences 25 1422-0067 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. eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/4.0/ © 2024 The authors Atribución 4.0 Internacional Molecular structure Water complexes Rotational spectroscopy Gas-phase Biological molecules and aggregates Molecular structure of salicylic acid and its hydrates: A rotational spectroscopy study info:eu-repo/semantics/article