Theoretical Study on the Kinetics of the Reactions Between 1,3,5-Trioxane with OH Radical

Theoretical investigations have been performed on the kinetics of bimolecular reaction of C3H6O3 and OHradical. In this research, two probable pathways for hydrogen absorption processesare considered. Optimization of thestructures, and calculation of energies, vibrational frequencies and moments of inertia for all the stationary points arecarried outby using MP2(full) method along with the 6-31+G** basis set. Single-point energy calculations on theoptimized points are performed at the CBS-QB3 level of theory.Transition state theory is employed to compute thethermal rate constants for tworeaction channels over the temperature range 200-3000K.

کلیدواژه ها:

1 ، 3 ، 5-Trioxane ، Hydroxyl radical ، Transition State Theory ، Rate constant