Theoretical study on the kinetics and branching ratios of the gas phase reactions of 1, 1-Dichlorodimethylether (DCDME) with Cl atom
Tóm tắt
Quantum mechanical calculations are carried out on the reactions of CH3OCHCl2 (DCDME) with Cl atom by means of DFT and couple cluster methods. The geometries of the reactants, products, and transition states involved in the reaction pathways are optimized at BHandHLYP level of theory using 6-311G(d,p) basis set. Transition states are searched on the potential energy surface involved during the reaction channels, and each of the transition states is characterized by the presence of only one imaginary frequency. The existence of transition states on the corresponding potential energy surface is ascertained by performing intrinsic reaction coordinate calculation. Single point energy calculations are performed at CCSD(T) level using the same basis set. The hydrogen abstraction rate constant for the title reaction is calculated at 298 K and atmospheric pressure using the canonical transition state theory including tunneling correction. The calculated value for rate constant as 1.204 × 10−12 cm3 molecule−1 s−1 is found to be in very good agreement with the recent experimental data. The percentage contributions of both reaction channels are also reported at 298 K.
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