Ab initio and kinetic calculations for the reaction of H with (CH3CH2)2SiH2

The direct hydrogen abstraction reaction of H atom with (CH3CH2)2SiH2 has been studied using ab initio molecular orbital theory. Theoretical analysis provided conclusive evidence that the main process occurring is the hydrogen abstraction from the Si–H bond. The kinetic calculations of the reaction have been explored using the canonical variational transition-state theory (CVT) methods with no tunneling correction, zero-curvature tunneling (ZCT) correction, and small-curvature tunneling (SCT) correction over the temperature range of 200–2000 K. At the 305 K, the calculated CVT/SCT rate constant is in excellent agreement with the only available experimental value. [Copyright &y& Elsevier]