Revisiting the Mechanism of the CH3C2H+CN${\rm CH}_{3}{\rm C}_{2}{\rm H} + {\rm CN}$ Reaction on Titan's Atmosphere Conditions

Abstract We report a computational study on the mechanism of the reaction employing the MPWB1K/6‐31+G(d,p) level of theory. The association rate constants were determined using the long‐range transition state theory (LR‐TST). At 54 K, the rate coefficient is 3.68 10 , in excellent agreement with the experimental measurement: 3.500.4 10 [D. Carty et al., Chem. Phys. Lett ., 2001, 344, 310‐316]. We have also determined the product distribution by kinetic Monte Carlo simulation in an interval of temperature of 20–100K. The product distribution showed concordance with the previous experimental and theoretical results [C. Abeysekera et al., J. Phys. Chem. Lett ., 2015, 6, 9, 1599–1604], which showed that the majority of products formed by the studied reaction are the and the radical. The compound was formed, while was not observed.