Molecular Structure of Salicylic Acid and Its Hydrates: A Rotational Spectroscopy Study.

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 h

SUBMITTER: Macario A 

PROVIDER: S-EPMC11012204 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature