Low-Temperature Infrared Spectra and Ultraviolet-Induced Rotamerization of 5-Chlorosalicylaldehyde.

ABSTRACT: 5-Chlorosalicylaldehyde (abbreviated as 5CSA) is an important chemical used in the synthesis of fragrances, dyes, and pharmaceuticals. In this investigation, 5CSA isolated in solid N₂, at 10 K, and in its neat amorphous and crystalline phases, at 50 and 190 K, respectively, were investigated by infrared spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. The systematic theoretical analysis of the 5CSA conformational landscape showed that the compound exhibits four different conformers, which were structurally characterized in detail. In the as-deposited low-temperature matrices of 5CSA, only the most stable conformer, the intramolecularly hydrogen-bonded form I, was found. The same was observed in the case of the investigated low-temperature amorphous and crystalline

SUBMITTER: Brito ALB 

PROVIDER: S-EPMC9778744 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature