Theoretical studies on the mechanism and dynamics of the H-abstraction for NCO with C3H8 reaction

Using a direct dynamics method, the mechanism and dynamics of hydrogen abstraction for the reaction of NCO with C3H8 were studied. The potential energy surface information required for the rate constant calculations of the title reaction was obtained at the G3MP2//BHH/6-311G(d,p) levels of theory. The rate constants for three channels of the title reaction were calculated by canonical variational transition state theory (CVT) with small-curvature tunnelling (SCT) contributions over a wide temperature region 296-2000 K. The results indicate that the methylene-H abstraction channel is dominant at low temperature, while the methyl-H abstraction channel becomes competitive at high temperature region, and the theoretical overall rate constants are in good agreement with the available experimental data.