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

Abstract

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 Δ 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.