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

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

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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.

Item Type: Article
Journal or Publication Title: Dalton Transactions
Subjects:
Departments: Faculty of Science and Technology > Lancaster Environment Centre
ID Code: 64960
Deposited By: ep_importer_pure
Deposited On: 10 Jun 2013 10:06
Refereed?: Yes
Published?: Published
Last Modified: 20 Sep 2017 06:31
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/64960

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