The Hydration of Trifluoroacetic Acid from 0 to 298 K.

ABSTRACT: Trifluoroacetic acid (TFA), the most atmospherically abundant perfluorocarbocylic acid, is a molecule of increasing environmental and biological significance. In this paper, we examine TFA's role in new particle formation (NPF), a critical yet lesser-understood step in cloud formation in which aerosols that act as cloud condensation nuclei are formed. We used conformational sampling to find low-energy structures for TFA-nH₂O (n = 1-8) clusters and determined accurate DLPNO-CCSD(T)/haug-cc-pV5Z//ωB97X-D/6-31++G** enthalpies at 0 K and Gibbs free energies at 216.65, 273.15, and 298.15 K. Then, atmospheric concentrations were determined at relevant atmospheric temperatures. Rotational constants for the lowest energy n = 1-3 structures corroborate existing micro

SUBMITTER: Smith WJ 

PROVIDER: S-EPMC12862820 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature