We have over 12,000 students, from over 100 countries, within one of the safest campuses in the UK


97% of Lancaster students go into work or further study within six months of graduating

Home > Research > Publications & Outputs > Extended Huckel molecular orbital calculations ...
View graph of relations

« Back

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
Number of pages10
<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.