Theoretical investigations on the kinetics of p-cymene+OH reaction

Abstract

The rate coefficients of hydroxyl radical (OH) reaction with p-cymene were computed using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) between 200 and 400 K. The geometries and frequencies of all the stationary points are calculated at the M06-2X/6-31+G(d,p) and MPWB1K/6-31+G(d,p) levels of theory. The rate coefficients obtained over the temperature range of 200–400 K using M06-2X/6-31+G(d,p) theory were used to derive the Arrhenius expression: k(T) = 3.21 × 10−21 T3.18 exp[1051/T] cm3 molecule−1 s−1. The tropospheric lifetime and ozone production potential of p-cymene were computed to be 1.4 days and 1.6 ppm, respectively.