화학공학소재연구정보센터
Chemical Physics Letters, Vol.481, No.1-3, 29-33, 2009
A theoretical study of the kinetics of OH radical addition to halogen substituted propenes
The kinetics of the addition of OH radical to propene and a series of halogen substituted propenes have been investigated using DFT, MP2 and CCSD(T) methods. Activation energies based on MP2/cc-pVTZ single point energy calculations on BH&HLYP/cc-pVTZ optimized structures were found to give rate constants in good agreement with experimental values. Using standard transition state theory the rate constants of the OH radical addition to CF3CCl=CH2 and cis-CF3CH=CHCl were calculated to be 2.39 x 10(-12) and 5.10 x 10(-13) cm(3) molecule(-1) s(-1), which suggests that the atmospheric lifetimes of CF3CCl=CH2 and cis-CF3CH=CHCl are approximately 5 and 23 days, respectively. (C) 2009 Elsevier B.V. All rights reserved.