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Atom-efficient catalytic coupling of imidazolium salts with ethylene involving Ni-NHC complexes as intermediates: a combined experimental and DFT study

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Normand, AT, Hawkes, KJ, Clement, ND, Cavell, KJ and Yates, BF 2007 , 'Atom-efficient catalytic coupling of imidazolium salts with ethylene involving Ni-NHC complexes as intermediates: a combined experimental and DFT study' , Organometallics, vol. 26, no. 22 , pp. 5252-5363 , doi: 10.1021/om070181e.

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Abstract

The coupling reaction between azolium salts (N-heterocyclic carbene precursors) and ethylene, catalyzed
by zerovalent nickel complexes, has been investigated using a combination of experiment and density
functional theory (DFT). The reaction proceeds via a redox mechanism involving the generation of Nicarbene
intermediates. The experimental studies employed an in situ catalyst system, derived from Ni-
(COD)2 and a variety of phosphine and N-heterocyclic carbene spectator ligands, to couple 1-propyl-3-
methylimidazolium bromide (ionic liquid) and other azolium salts with ethylene. The DFT studies employed
the simpler dimethylimidazolium salt to model the reaction.

Item Type: Article
Authors/Creators:Normand, AT and Hawkes, KJ and Clement, ND and Cavell, KJ and Yates, BF
Journal or Publication Title: Organometallics
Publisher: American Chemical Society
ISSN: 0276-7333
DOI / ID Number: 10.1021/om070181e
Additional Information:

Copyright © 2007 American Chemical Society.

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