Mechanism, kinetics and atmospheric fate of CF3CHCH2, CF3CFCH2, and CF3CFCF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods

- The dual level direct dynamic study is carried out for the title reactions.
- The dynamic calculations are performed using VTST with ISPE method.
- PES are obtained at M06-2X/MG3S//M06-2X/6-31+G(d,p) level of theory.
- The temperature dependent rate coefficients for the test molecules over the temperature range of 200-3000 K are computed.
- The atmospheric lifetimes and GWPs for the test molecules are reported.