Kinetics Database Resources
Simple Reaction Search
Search Reaction Database
Search Bibliographic Database
Set Unit Preferences
Contact Us to Submit an Article
NIST Standard Reference Data Program
NIST Chemistry Web Book
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
DOC home page
NIST home page
MML home page
Chemical Sciences Division
Applied Chemicals and Materials Division
Van Hoomissen, D.J.; Vyas, S.
1,2-Fluorine Radical Rearrangements: Isomerization Events in Perfluorinated Radicals
J. Phys. Chem. A
8675 - 8687
CF3CF2CF2· → (CF3)2CF·
no rate data available
Reaction potential energy surface was studied using quantum chemistry. A large variety of similar 1,2-F shift reactions in perfluoroalkyl radicals with various substient groups was also studied. It was demonstrated that 1,2-F atom migrations are thermodynamically favored when the fluorine atom migrated from a less branched carbon center to a more branched carbon center. Activation barriers for these rearrangements were within 19−29 kcal/mol. It was also found that the activation barriers for the 1,2-F atom migration are lowered as much as by 10 kcal/mol if the resulting radical center was stabilized by vicinal π-bonds. No rate constant values were calculated.
View full bibliographic record.