Journal Details

1. Kinetics, thermochemistry and atmospheric implications for the reaction of OH radicals with CH3CF=CF2 (HFO-1243yc).

F. Jabeen, A. Kumar & B. Rajakumar Chem. Phys. Lett., 2020, 758, 137933.

The rate coefficients for the reaction of CH3CF = CF2 with OH radicals were calculated using CCSD(T)/cc-pVTZ//M06-2X/6-31G(d,p) level of theory over the temperature range of 200–400 K. Canonical Variation Transition state theory (CVT) in combination with Small Curvature Tunneling (SCT) was employed to calculate the rate coefficients for the title reaction. The temperature dependent rate coefficient for the reaction of OH radicals with CH3CF = CF2 was calculated to be (5.77 ± 2.55) × 10−25 T3.76 exp [(2355 ± 37)/T] cm3 molecule−1 s−1. Thermodynamic parameters, branching ratios and atmospheric implications of the title reaction were also computed and discussed in the article.