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Abstract This short communication discusses the role of the newly-found lowest-lying structures of the transition states (∼3.0 kcal/mol lower than those previously reported by Ren et al. (2018), together with the… Click to show full abstract
Abstract This short communication discusses the role of the newly-found lowest-lying structures of the transition states (∼3.0 kcal/mol lower than those previously reported by Ren et al. (2018), together with the inclusion of the hindered internal rotation correction, in obtaining reliable kinetic data for the hydrogen abstraction from sevoflurane by OH radical. With the new structures and the more rigorous kinetic model, the calculated rate constants agree much better with the experimental data than those suggested by Ren and coworkers.
Journal Title: Chemical Physics Letters
Year Published: 2018
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