Theoretical studies on the reaction OH+CH 3SiH 2CH 3

Abstract

Theoretical investigations are carried out on the multi-channel reaction CH 3SiH 2CH 3+OH by means of direct dynamics methods. The minimum energy path (MEP) is obtained at the BH&H-LYP/6-311G(d,p) level, and energetic information is further refined at the G3(MP2) (single-point) level. The rate constants for the title reaction are calculated by canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction in a wide temperature range 200–3000 K. H-abstraction is favored for the SiH 2 group, while the abstraction from the CH 3 group is a minor channel. The theoretical overall rate constants are in good agreement with the available experimental data and are found to be k = 2.57 × 10 − 9 exp ( − 1156.59 / T ) cm 3 molecule − 1 s − 1 over the temperature region 200–3000 K.