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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/ 6-31 1+G(d,p) level of the theory.The results show that,the smaller the△EsT 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 / 6-31 1 + G (d , p) level of the theory. Results that show that, the smaller the Δ EsT 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.