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 T 3.18 exp[1051/T] cm 3  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.