THE DECOMPOSITION OF CF3OCF3 TO COF2 AND CF4

Authors
PACANSKY J WALTMAN RJ
Citation
J. Pacansky et Rj. Waltman, THE DECOMPOSITION OF CF3OCF3 TO COF2 AND CF4, Journal of fluorine chemistry, 82(1), 1997, pp. 79-83
Citations number
15
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Inorganic & Nuclear
Journal title
Journal of fluorine chemistry → ACNP
ISSN journal
00221139
Volume
82
Issue
1
Year of publication
1997
Pages
79 - 83
Database
ISI
SICI code
0022-1139(1997)82:1<79:TDOCTC>2.0.ZU;2-V
Abstract
The reaction coordinate for the decomposition of CF3OCF3 to COF2 and C F4 is computed using Hartree-Fock, MP2, and density functional theorie s. A transition structure is computed that connects the reactant CF3OC F3 to products COF2 and CF4. The geometry of the transition structure is characterized, and the energetics for decomposition to COF2 and CF4 are compared with simple C-O bond scission. The most reliable results indicate a lower activation energy for decomposition via the transiti on structure.