caa a22 4500 605488711 CHVBK 20210128100456.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00214-015-1725-4 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1725-4 Thermodynamic stability of neutral and anionic PFOAs [Elektronische Daten] [Abdel Hidalgo, Thomas Giroday, Nelaine Mora-Diez] The thermodynamic stability of the PFOA family of 39 structural isomers was studied using the M06-2X, LC-ωPBE, B97D and B3LYP functionals and with the PM6 method. The PM6 results closely resemble the M06-2X results for neutral PFOAs, but diverge strongly in regard to anions. The four functionals applied behave similarly from a qualitative point of view, but quantitatively speaking, the LC-ωPBE and B97D results are somewhere between the M06-2X and B3LYP stability results. M06-2X ranks highly substituted isomers as more stable than did B3LYP and ranks less branched isomers quite low in relative stability compared to B3LYP. Various similarities with a former PFOSs study applying the M06-2X and B3LYP functionals have been identified. The degree of branching within structural isomers cannot always be precisely determined, and it is not the only aspect that determines thermodynamic stability, as the pattern of substitution also seems to play a significant role. Springer-Verlag Berlin Heidelberg, 2015 PFOA nationallicence PFOS nationallicence Thermodynamic stability of acids and anions nationallicence M06-2X nationallicence LC-ωPBE nationallicence B97D nationallicence B3LYP nationallicence PM6 nationallicence Hidalgo Abdel Department of Chemistry, University of Victoria, V8P 5C2, Victoria, BC, Canada aut Giroday Thomas Department of Chemistry, Thompson Rivers University, V2C 0C8, Kamloops, BC, Canada aut Mora-Diez Nelaine Department of Chemistry, University of Victoria, V8P 5C2, Victoria, BC, Canada aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-15 1432-881X 134:11<1 2015 134 214 https://doi.org/10.1007/s00214-015-1725-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1725-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hidalgo Abdel Department of Chemistry, University of Victoria, V8P 5C2, Victoria, BC, Canada aut NATIONALLICENCE 700 1- Giroday Thomas Department of Chemistry, Thompson Rivers University, V2C 0C8, Kamloops, BC, Canada aut NATIONALLICENCE 700 1- Mora-Diez Nelaine Department of Chemistry, University of Victoria, V8P 5C2, Victoria, BC, Canada aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-15 1432-881X 134:11<1 2015 134 214