摘要
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 AEsT 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.
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 AEsT 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.
基金
the Natural Science Foundation of Shandong Province(No.Y2006B420) for financial support for this work.
