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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 5
BKCSDE 35(5)
May 20, 2014 

 
Title
Computational Study on OH and Cl Initiated Oxidation of 2,2,2-Trifluoroethyl Trifluoroacetate (CF3C(O)OCH2CF3)
Author
Hari Ji Singh*, Laxmi Tiwari, Pradeep Kumar Rao
Keywords
Atmospheric oxidation, G2(MP2), Eckart barrier, HFEs, TFETFA
Abstract
Hydrofluoroethers (HFEs) are developed as a suitable for the replacement of environmentally hazardous CFCs and are termed as third generation refrigerants. One of the major products of decomposition of HFEs in the atmosphere is a fluoroester. The present study relates to the OH and Cl initiated oxidation of CF3C(O)OCH2CF3 formed from the oxidation of HFE-356mff. The latter is used as a solvent in the industry and reaches the atmosphere without any degradation. Kinetics of the titled molecule has been studied at MPWB1K/6- 31+G(d,p) level of theory. Single point energy calculations have been made at G2(MP2) level of theory and barrier heights are determined. The rate constants are calculated using canonical transition state theory. Tunnelling correction are made using one-dimensional Eckart potential barrier. The rate constant calculated during the present study are compared with the experimental values determined using relative rate method and FTIR detection technique.
Page
1385 - 1390
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