Theoretical Studies on New Silaborate Sandwich Complexes of Cobalt, Rhodium and Iridium

Abstract

Abstract: New transition metal sandwich compounds, [(η⁵-C₅H₅)M(MeSiB₁₀H₁₀)]^-(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.

Key words: Density function, Relativistic pseudopotential, Silaborane cage, 18-Electron rule

CLC Number:

O641

TrendMD:

ZHANG Jian, ZHANG Ming-Yu, SUN Yan-Bo, SUN Jia-Zhong . Theoretical Studies on New Silaborate Sandwich Complexes of Cobalt, Rhodium and Iridium[J]. Chem. J. Chinese Universities, 2003, 24(10): 1880.

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Theoretical Studies on New Silaborate Sandwich Complexes of Cobalt, Rhodium and Iridium

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