Gas Phase Thermochemistry for Perfluoroalkyl Carboxylic Acids.

ABSTRACT: Perfluorinated species have become ubiquitous due to their desirable industrial properties including thermal and chemical stability, water resistance, and stain resistance. Despite their utility and widespread use, a number of PFAS have been identified as significant environmental contaminants posing health hazards. Much of the current studies are targeted to understand the fate and distribution of PFAS in water and solid interfaces. In contrast, the current insight into the thermodynamic properties of PFAS is minimal but play a critical role for modeling their reactions. In this study, the thermodynamic energies of perfluoroalkanoic acids (C_nF_2n+1OOH) have been predicted. The correlation consistent Composite Approach (ccCA) and coupled-cluster singles,

SUBMITTER: Welch B 

PROVIDER: S-EPMC12478855 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature