Molecular orbital calculations on η3- and η5-hexadienyl complexes of the platinum metals; an analysis of their conformational preferences and fluxional characteristics |
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| Authors: | D. Michael P. Mingos Charles R. Nurse |
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| Affiliation: | Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR Great Britain |
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| Abstract: | Extended Hückel molecular orbital calculations are reported for the η3- and η5-platinum metal complexes [Pt(η3-C6H7)(PH3)2]+ and [Pt(η5-C6H7)(PH3)2]+. The η3-geometry is found to be only 0.56 eV more stable than the η5-geometry. This leads to a low energy fluxional process in these molecules. The stereochemistry of this fluxional process is rationalised in terms of the conformational preferences of the [Pt(η5-C6H7)(PH3)2]+ ions. |
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