【Abstract】 New transition metal sandwich compounds, [(η 5-C 5H 5)M(MeSiB 10H 10)] -(M=Co, Rh and Ir) have been investigated by using DFT/B3LYP method with relativistic pseudopotentials to study the optimized geometry and the electronic structure.The results obtained are in good agreement with the experimental ones.It is concluded that silaborane cage has stronger coordination abilities and the metal-Si bond length is very short.The electronic structure characters indicate that these sandwich cpmplexes satisfy the 18-electron rule, although they are thermally stable, and they may be photochemically active.更多还原