Various isomers of [B_ 20H_ 18] n-(n=0,2,4,6) anions are investigated by using the DFT method at B3LYP/6-31G* level to obtain the optimized geometries and the order of stability. The optimized bond lengths are consistent with the available experimental values. The calculated vibrational frequencies are all real, so all of these isomers should be stable structures where [a2-B_ 20H_ 18] 2-(3), [a2-B_ 20H_ 18]0(8) and [a2-B_ 20H_ 18] 6-(9) predicted in this paper were not discovered. Moreover, the analyses on counting of skeletal bonding electrons show that isomers 1—7 obey the electronic requirement predicted by the mno rule, but isomers 8 and 9 are two exceptions.
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.
