Thermochemistry of per- and polyfluoroalkyl substances.
DFT
PFAS
ccCA
enthalpies of formation
thermochemistry
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 02 2023
05 02 2023
Historique:
revised:
08
09
2022
received:
19
04
2022
accepted:
30
09
2022
pubmed:
6
11
2022
medline:
10
1
2023
entrez:
5
11
2022
Statut:
ppublish
Résumé
The determination of gas phase thermochemical properties of per- and polyfluoroalkyl substances (PFAS) is central to understanding the long-range transport behavior of PFAS in the atmosphere. Prior gas-phase studies have reported the properties of perfluorinated sulfonic acid (PFOS) and perfluorinated octanoic acid (PFOA). Here, this study reports the gas phase enthalpies of formation of short- and long-chain PFAS and their precursor molecules determined using density functional theory (DFT) and ab initio approaches. Two density functionals, two ab initio methods and an empirical method were used to compute enthalpies of formation with the total atomization approach and an isogyric reaction. The performance of the computational methods employed in this work were validated against the experimental enthalpies of linear alkanoic acids and perfluoroalkanes. The gas-phase determinations will be useful for future studies of PFAS in the atmosphere, and the methodological choices will be helpful in the study of other PFAS.
Identifiants
pubmed: 36334029
doi: 10.1002/jcc.27023
pmc: PMC10098614
doi:
Substances chimiques
Alkanesulfonic Acids
0
Sulfonic Acids
0
Fluorocarbons
0
Environmental Pollutants
0
Types de publication
Journal Article
Research Support, U.S. Gov't, Non-P.H.S.
Langues
eng
Sous-ensembles de citation
IM
Pagination
570-580Informations de copyright
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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