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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
IJC-A Vol.49A(09) [September 2010] >
| Title: | Theoretical studies on decomposition kinetics of CF3CF2O radical |
| Authors: | Singh, Hari Ji
Mishra, Bhupesh Kumar |
| Keywords: | Theoretical chemistry
Decompositions
Hydrofluorocarbons
HFC-125
Canonical transition state theory
Intrinsic reaction coordinates |
| Issue Date: | Sep-2010 |
| Publisher: | CSIR |
| Abstract: | The
unimolecular decomposition reactions of CF3CF2O radical
formed from hydrofluorocarbons, CF3CHF2 in the atmosphere
has been investigated using ab initio quantum mechanical methods. Two
most important channels of decomposition occurring via C-C bond scission and
F-elimination have been considered. Energetics calculations have been performed
at G2(MP2) and G2M(CC,MP2) level of theories. The calculations reveal that C-C
bond scission is the dominant pathway during the decomposition of CF3CF2O
radical. Transition states have been searched on the potential energy surface
of the decomposition reactions involved. Intrinsic reaction coordinate
calculations have also been made. The analysis shows that transition states
smoothly connect the reactant and products. The thermal rate constants for the
decomposition reactions involved are evaluated using Canonical transition state
theory utilizing the ab initio data
at 298 K and 1 atm pressure. |
| Page(s): | 1167-1173 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Source: | IJC-A Vol.49A(09) [September 2010]
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