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Nature of the metal-alkene bond in platinum complexes of strained olefins


Uddin, J and Dapprich, S and Frenking, G and Yates, BF, Nature of the metal-alkene bond in platinum complexes of strained olefins, Organometallics, 18, (4) pp. 457-465. ISSN 0276-7333 (1999) [Refereed Article]

DOI: doi:10.1021/om9805842


Density functional theory and high-level ab initio molecular orbital methods have been used to investigate complexes of platinum with highly pyramidalized olefins: Pt(PH3)2(R) with R = C11H16, C10H14, C9H12, and C8H10. Geometries and binding energies are reported and compared to experimental values where available. Charge decomposition analyses have been carried out for all complexes, and they show a beautiful increase in olefin←Pt back-donation as the olefin becomes more pyramidal. Natural bond orbital analyses show a corresponding increase in the platinum 6s and carbon 2s character in the Pt-C bond orbital, in agreement with previous NMR studies. We also find that the binding energies of all the complexes correlate well with the olefin strain energies calculated for the free olefins.

Item Details

Item Type:Refereed Article
Research Division:Chemical Sciences
Research Group:Theoretical and computational chemistry
Research Field:Theoretical quantum chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Yates, BF (Professor Brian Yates)
ID Code:16529
Year Published:1999
Web of Science® Times Cited:57
Deposited By:Chemistry
Deposited On:1999-08-01
Last Modified:2000-05-15

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