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IJC-A Vol.48A(08) [August 2009] >

Title: Thermal decomposition of CF3CFClO radical – A computational study
Authors: Singh, Hari Ji
Mishra, B K
Gour, N K
Keywords: Theoretical chemistry
Haloalkoxy radicals
Transition state theory
Issue Date: Aug-2009
Publisher: CSIR
Abstract: A theoretical study on the decomposition pathways of haloalkoxy radical formed from 2-chloro-1,1,1,2-tetrafluoroethane has been reported. Structures of all the reactants, products and transition states involved in the decomposition pathways have been optimized and characterized at MP2(full)/6-31G(d,p) level of theory. Single point energy calculations have been performed using MP4, QCISD(T) and CCSD(T) levels of theory. Critical energy barriers have been calculated for C-C bond scission and Cl elimination, the two prominent decomposition channels considered in the present investigation, and found to be 8.4 and 1.5 kcal mol-1 respectively. Results show that Cl elimination is the dominant path involving a lower barrier height. Using transition state theory, rate constants for the decomposition pathways, viz., Cl-elimination and C-C bond scission, calculated at 298 K and 1 atm pressure are found to be 4.6×105 and 5.1×104 s-1, respectively. The existence of transition states on the corresponding potential energy surface has been ascertained by performing Intrinsic Reaction Coordinate calculations.
Page(s): 1096-1101
ISSN: 0975-0975 (Online); 0376-4710 (Print)
Source:IJC-A Vol.48A(08) [August 2009]

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