A Computational Perspective of the Competitive Decomposition and Isomerization of $CH_3OCHFO$ Radical
Year: 2013
Author: Hari Ji Singh, Bhupesh Kumar Mishra
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 3 : pp. 210–224
Abstract
A detailed quantum chemical study is performed on the mechanism of the $CH_3OCHFO$ radical formed during the photooxidation of $CH_3OCH_2F (HFE-161),$ including the main decomposition and isomerization processes at the G2(MP2)//MPWB1K level of theory. The results clearly point out that the $\beta-C-H$ bond scission is the dominant path involving the lowest energy barrier of 8.16 kcal $mol^{-1}$ calculated at G2(MP2) level of theory. On the basis of the results obtained during the present investigation, the thermal rate constant for the different reaction channels involved during the isomerization and decomposition processes of $CH_3OCHFO$ are evaluated at 298 $K$ and 1 atm using Canonical Transition State Theory. The results are compared with the data available in the literature.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.062512.073012a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 3 : pp. 210–224
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 15
Keywords: theoretical study hydrofluoroethers G2 method isomerization canonical transition state theory.
Author Details
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Mishra, Bhupesh Kumar
RSC Advances, Vol. 4 (2014), Iss. 32 P.16759
https://doi.org/10.1039/c4ra00881b [Citations: 17]