Computational Study on OH and Cl Initiated Oxidation of 2,2,2-Trifluoroethyl Trifluoroacetate (CF3C(O)OCH2CF3)

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 oxid...

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Bibliographic Details
Published inBulletin of the Korean Chemical Society pp. 1385 - 1390
Main Authors Hari Ji Singh, Laxmi Tiwari, Pradeep Kumar Rao
Format Journal Article
LanguageEnglish
Published 대한화학회 20.05.2014
Subjects
화학
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Summary: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. KCI Citation Count: 5
Bibliography:http://journal.kcsnet.or.kr/main/j_search/j_abstract_view.htm?code=B140521&qpage=j_search&spage=b_bkcs&dpage=ar
G704-000067.2014.35.5.002
ISSN:0253-2964
1229-5949
DOI:10.5012/bkcs.2014.35.5.1385