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Extended Huckel molecular orbital calculations on dodecahedral metallaboranes which do not conform to the polyhedral skeletal electron pair theory.

Research output: Contribution to journalJournal article


<mark>Journal publication date</mark>1981
<mark>Journal</mark>Dalton Transactions
Issue number9
Number of pages10
Pages (from-to)1788-1797
<mark>Original language</mark>English


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.