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  • Title: Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of HFE-449mec-f with OH radicals and Cl atom.
    Author: Deka RC, Mishra BK.
    Journal: J Mol Graph Model; 2014 Sep; 53():23-30. PubMed ID: 25068438.
    Abstract:
    A theoretical study on the mechanism and kinetics of the gas phase reactions of CF3CHFCF2OCH2CF3 (HFE-449mec-f) with the OH radicals and Cl atom have been performed using meta-hybrid modern density functional M06-2X using 6-31+G(d,p) basis set. Two conformers have been identified for CF3CHFCF2OCH2CF3 and the most stable one is considered for detailed study. Reaction profiles for OH-initiated hydrogen abstraction are modeled including the formation of pre-reactive and post-reactive complexes at entrance and exit channels. Our calculations reveal that hydrogen abstraction from the CH2 group is thermodynamically and kinetically more facile than that from the CHF group. Using group-balanced isodesmic reactions, the standard enthalpies of formation for HFE-449mecf and radicals generated by hydrogen abstraction, are also reported. The calculated bond dissociation energies for CH bonds are in good agreement with experimental results. The rate constants of the two reactions are determined for the first time in a wide temperature range of 250-450K. The calculated rate constant values are found to be 9.10×10(-15) and 4.77×10(-17)cm(3)molecule(-1)s(-1) for reactions with OH radicals and Cl atom, respectively. At 298K, the total calculated rate coefficient for reactions with OH radical is in good agreement with the experimental results. The atmospheric life time of HFE-449mec-f is estimated to be 0.287 years.
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