Thermodynamics and kinetics of 1-fluoro-2-methoxypropane vs Bromine monoxide radical (BrO): A computational view

CFCs containing volatile compounds are detrimental to atmospheric environment and to all living organisms. Their photodissociation reactions result to reasonable amount of Chlorine atoms formation in the stratospheric part of atmosphere. In this work, an Insilco investigation was conducted on the thermochemistry, mechanism and kinetics of the Hydrogen abstraction reactions of partially fluorinated isopropyl methyl ether (1-fluoro-2-methoxypropane i.e. (CH2FCH(OCH3)CH3)) with Bromine monoxide radical (BrO•) using the Density Functional Theory (DFT) based M06-2X/6-311++G** strategy. To computationally refine the energy data, the single-point calculations (DFT/M06-2X/6-311++G(2df,2p) were immediately executed on the reacting species involved. The Monte Carlo search on the investigating CH2FCH(OCH3)CH3 showed nine conformers with the global minimum configuration being studied. The computed total theoretical rate of 7.95*10^-11 M^-1 sec^-1 with atmospheric lifetime/global warming potential of 1.35*10^-2 days/72.8 were also reported. The energy profile diagram of each reaction route with the BrO• was sketched at absolute temperature of 298.15 K.