“Temperature dependent kinetics for the reaction between OH radicals and (E)- and (Z)- CHF=CHCl: A dual-level computational study”
S. Kuzhanthaivelan, F. Jabeen & B. Rajakumar. Computational and Theoretical Chemistry 2022, 1208, 113558.

• The temperature dependent kinetics for the reaction of OH radicals with (E)- and (Z)- isomers of CHF=CHCl are investigated. • The addition of OH radicals are more feasible than the H abstraction channels. • The reactivity of the carbon atom bonded to fluorine is higher than the reactivity of the carbon atom bonded to chlorine atom. • The atmospheric implications of (E)- and (Z)- isomers of CHF=CHCl are discussed. The temperature dependent kinetics for the reactions between (E)/(Z)- CHF=CHCl and OH radicals were studied using CCSD(T)/cc-pVTZ//M06-2X/6-31+G(d,p) level of theory. The rate coefficients of the studied reaction paths were calculated by Canonical Variational Transition state theory followed by small curvature tunnelling corrections from 200 to 400 K. Various reaction pathways involved in both the reactions were exothermic and spontaneous. The Arrhenius expressions for the title reactions were obtained as k(E)-CHF=CHCl = 5.73 × 10-19 T2.44 exp (622.1/T) and k(Z)-CHF=CHCl = 2.22 × 10-18 T2.17 exp (803.6/T) cm3molecule-1s-1 respectively.