Kinetics Database Logo     Home
©NIST, 2023
Accessibility information
Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Contact Us to Submit an Article



Other Databases

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


Administrative Links

DOC home page

NIST home page

MML home page

Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Van Hoomissen, D.J.; Vyas, S.
Title:   1,2-Fluorine Radical Rearrangements: Isomerization Events in Perfluorinated Radicals
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   8675 - 8687
Year:   2017
Reference type:   Journal article
Squib:   2017VAN/VYA8675-8687

Reaction:   CF3CF2CF2·(CF3)2CF·
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   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.