Chemical Physics Letters, Vol.597, 75-85, 2014
Theoretical investigations on the kinetics of p-cymene plus OH reaction
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 x 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. (C) 2014 Elsevier B.V. All rights reserved.