Thermal rate constants and product distribution for the reaction of 3-penten-2-one with hydrogen atom

Abstract

This work presents, for the first time, the accurate thermal rate constants for the hydrogen abstraction reaction of 3-penten-2-one by hydrogen radicals. The effects of the various structures of the reactants and transition states were corrected using a multistructural rovibrational partition function based on a coupled torsional potential model (MS-T). Based on the results obtained by multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT), we observed that marjority products are formed from hydrogen abstraction at the $\gamma$ and ${\alpha }^{\prime }$ positions. In comparison to single-structure and multistructural approximations, we observed that product distributions are influenced by recrossing, tunneling, multiple structures, and torsional anharmonicity effects.