From the single‐structure to the multipath approaches: The reactions of the 2‐pentanone with H radical

Abstract

AbstractThis work accurately estimates the thermal rate constants for hydrogen abstraction reactions from 2‐pentanone by H radical. Different kinetic models that include dynamical (recrossing) and non‐dynamical (quantum tunneling) effects were used to estimate rate coefficients and product distributions for the title reactions. The influence of the multiple structures and transition states was analyzed through the multistructural and multipath variational transition state theory. Torsional anharmonicity was also estimated and included in the rate constants. The best description of our work indicates that product formation by the hydrogen abstraction from the ‐carbon is predominant.