Abstract
Detailed theoretical investigation has been performed on the mechanism, kinetics and thermochemistry of the gas phase reactions of CF3CF2CF2OCH3 (HFE-347mcc3) with OH radicals and Cl atoms using M06-2X/6-31+G(d,p) level of theory. Reaction profiles are modeled including the formation of pre-reactive and post-reactive complexes at entrance and exit channels, respectively. Using group-balanced isodesmic reactions, the standard enthalpies of formation for species are also reported. The calculated bond dissociation energy for C―H bond is in good agreement with previous data. The rate constants of the two reactions are determined for the first time in a wide temperature range of 250–1000K. At 298K, the calculated rate coefficients are in good agreement with the experimental results. The atmospheric life time of HFE-347mcc3 is estimated to be 4.4years. Copyright © 2014 John Wiley & Sons, Ltd.
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