Document Detail

Thermodynamic stability of neutral and anionic PFOS: a gas-phase, n-octanol, and water theoretical study.
MedLine Citation:
PMID:  20735044     Owner:  NLM     Status:  MEDLINE    
The thermodynamic stability of the 89 isomers of the eight-carbon-atom compound perfluorooctane sulfonate (PFOS) in their neutral and anionic forms has been studied in the gas phase, n-octanol, and water using density functional theory (B3LYP/6-311+G(d,p)). The gas-phase calculations are compared with previous semiempirical and partial ab initio studies; the calculations in water and n-octanol are reported for the first time. The results obtained indicate that the thermodynamic stability assessment of this family of persistent organic pollutants is independent of the environment and type of species (neutral or anionic) considered and that it is important to consider other PFOSs outside of the 83-89 set, which is the most frequently studied.
M Merced Montero-Campillo; Nelaine Mora-Diez; Al Mokhtar Lamsabhi
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  114     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2010 Sep 
Date Detail:
Created Date:  2010-09-16     Completed Date:  2011-01-28     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  10148-55     Citation Subset:  IM    
Department of Chemistry, Thompson Rivers University, Kamloops, British Columbia, V2C 5N3 Canada.
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MeSH Terms
1-Octanol / chemistry*
Alkanesulfonic Acids / chemistry*
Anions / chemistry
Fluorocarbons / chemistry*
Gases / chemistry
Molecular Dynamics Simulation*
Molecular Structure
Quantum Theory*
Water / chemistry*
Reg. No./Substance:
0/Alkanesulfonic Acids; 0/Anions; 0/Fluorocarbons; 0/Gases; 111-87-5/1-Octanol; 1763-23-1/perfluorooctane sulfonic acid; 7732-18-5/Water

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