Journal Details

1. 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 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.