Citation: Qing Zhu ZHANG, Chun Sheng WANG, Yue Shu GU. Theoretical Investigation for the Abstraction Reaction of H with (CH₃)₃GeH[J]. Chinese Chemical Letters, ;2002, 13(12): 1227-1230. shu

Theoretical Investigation for the Abstraction Reaction of H with (CH₃)₃GeH

School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100

Received Date: 1 March 2002

The abstraction reaction of H atom with (CH₃)₃GeH has been studied using ab initio molecular orbital theory. The kinetics calculation has been deduced using the canonical variational transition state theory (CVT) with the small-curvature tunneling correction method (SCT) over the temperature range of 200-3000 K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior, and a three-parameter rate-temperature formula has been fitted as follows:k=6.66×10^- ¹⁸T^2.33 exp(-60.3/T) (in units of cm³ molecule^-1 s^-1).
- Trimethylgermane,
- ab initio calculation,
- variational transition state,
- rate constants
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