Lactic Acid Spectroscopy: Intra- and Intermolecular Interactions

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 125; no. 1; pp. 218 - 229
• Main Authors: Frandsen, Benjamin N, Deal, Alexandra M, Lane, Joseph R, Vaida, Veronica
• Format: Journal Article
• Language: English
• Published: United States 14.01.2021
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.0c09341

Lactic acid, a relevant molecule in biology and the environment, is an α-hydroxy acid with a high propensity to form hydrogen bonds, both internally and to other hydrogen-bond-accepting molecules. This work includes the novel recording of infrared spectra of gas-phase lactic acid using Fourier transform infrared spectroscopy, and the vibrational absorption features of lactic acid are assigned with the aid of computationally simulated vibrational spectra with anharmonic corrections. Theoretical chemistry methods are used to relate intramolecular hydrogen-bond strengths to the relative stability of lactic acid conformers. The formation of hydrogen-bonded lactic acid dimers and 1:1 water complexes is investigated by simulated vibrational spectra and calculated thermodynamic parameters for the lactic acid monomer and dimer and its water complex in the gas phase. The results of this study are discussed in the context of environmental chemistry with an emphasis on indoor environments.