Citation: Chuan Lu, Wan Yong Ma, Yu Zhen Fang, Jian Hua Zhou. Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene[J]. Chinese Chemical Letters, ;2009, 20(3): 374-377. doi: 10.1016/j.cclet.2008.12.007 shu

Theoretical studies of insertion reactions of singlet germylene into aryl C-Cl bond of 1-chlorobenzene

School of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250353, China

Received Date: 18 June 2008

Fund Project: We are grateful to the Natural Science Foundation of Shandong Province (No. Y2006B420) for financial support for this work.

The insertion reactions of germylene into C-Cl bond of 1-chorobenzene have been explored using density functional theory.Five germylene species have been chosen for systematically studying. All the stationary points were determined at the B3LYP/6-311+G (d, p) level of the theory. The results show that, the smaller the △E_ST of germylene, the lower the barrier height, and the electropositive substituents on the germylene can increase the reaction activity and exothermicity of insertion into C-Cl bond of 1-chorobenzene.
- Germylene,
- Insertion reactions,
- Density functional theory,
- 1-Chorobenzene
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