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Molecular orbital calculations on η3- and η5-hexadienyl complexes of the platinum metals; an analysis of their conformational preferences and fluxional characteristics

Authors
Journal
Journal of Organometallic Chemistry
0022-328X
Publisher
Elsevier
Publication Date
Volume
184
Issue
2
Identifiers
DOI: 10.1016/s0022-328x(00)83495-6
Disciplines
  • Chemistry
  • Mathematics

Abstract

Abstract Extended Hückel molecular orbital calculations are reported for the η 3- and η 5-platinum metal complexes [Pt(η 3-C 6H 7)(PH 3) 2] + and [Pt(η 5-C 6H 7)(PH 3) 2] +. The η 3-geometry is found to be only 0.56 eV more stable than the η 5-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(η 5-C 6H 7)(PH 3) 2] + ions.

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