Ab initio kinetics predictions for the role of pre-reaction complexes in hydrogen abstraction from 2-butanone by OH radicals.

ABSTRACT: The existence of pre- and post-reaction complexes has been proposed to influence hydrogen abstraction reaction kinetics, but the significance still remains controversial. A theoretical study is presented to discuss the effects of complexes on hydrogen abstraction from 2-butanone by OH radicals based on the detailed PESs at the DLPNO-CCSD(T)/aug-cc-pVTZ//M06-2x-D3/may-cc-pVTZ level with five pre-reaction complexes at the entrance of the channels and four post-reaction complexes at the exit. The hydrogen bond interactions, steric effects, and contributions to the bonding orbital of the OH radical species and 2-butanone species in the complex structures were visualized and investigated by wavefunction analyses. Three kinds of mechanisms-the general bimolecular reaction, the reaction with the

SUBMITTER: Gao Y 

PROVIDER: S-EPMC9088179 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature