Cox, David and Mingos, D. Michael P. and Hoffmann, Roald (1981) Extended Huckel molecular orbital calculations on dodecahedral metallaboranes which do not conform to the polyhedral skeletal electron pair theory. Dalton Transactions, 1981 (9). pp. 1788-1797. ISSN 1477-9226
Full text not available from this repository.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.