Abstract
Theoretical investigations are carried out on the kinetics, mechanism and thermochemistry of the hydrogen abstraction reactions of CHF2CF2CH2OH with the OH radical using DFT based M06-2X/6-311++G(d,p)//6-31+G(d,p) method. Two most stable conformers of CHF2CF2CH2OH are considered in our study. The possible H-abstraction reaction channels are identified and the rate coefficients are determined over a range of temperature 250–500K. The heats of formation for CHF2CF2CH2OH molecule and CF2CF2CH2OH, CHF2CF2CHOH and CHF2CF2CH2O radicals have been calculated for the first time. The atmospheric lifetime and global warming potential of CHF2CF2CH2OH in 100-year time horizon have also been reported.
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