Extended Hückel molecular-orbital calculations on dodecahedral metalloboranes which do not conform to the polyhedral skeletal electron-pair theory
- 1 January 1981
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc., Dalton Trans.
- No. 9,p. 1788-1797
- https://doi.org/10.1039/dt9810001788
Abstract
Extended Hükel molecular-orbital calculations on the model complexes [B4H4(CoL3)4]4+ and B4H4(CoL3)4, where L = a two-electron σ-donor ligand, have established the electronic factors responsible for the breakdown of the polyhedral skeletal electron-pair theory when applied to B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4. In addition the observation that B4H4[Co(η-C5H5)]4 and B4H4[Ni(η-C5H5)]4 adopt alternative D2d structures based on the dodecahedron has been rationalised in terms of the different electronic requirements for stabilising the flattened metal tetrahedral structure in B4H4[Co(η-C5H5)]4 and the elongated metal tetrahedral structure in B4H4[Ni(η-C5H5)]4.Keywords
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