Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
3 years ago

Theoretical studies on atmospheric chemistry of CHF2CF2CH2OH: Reaction with OH radicals, lifetime and global warming potentials

Theoretical studies on atmospheric chemistry of CHF2CF2CH2OH: Reaction with OH radicals, lifetime and global warming potentials
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.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304103

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