http://eprints.utas.edu.au/3798/ Atom-efficient catalytic coupling of imidazolium salts with ethylene involving Ni-NHC complexes as intermediates: a combined experimental and DFT study Normand, AT Hawkes, KJ Clement, ND Cavell, KJ Yates, BF 259901 Organometallic Chemistry 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. American Chemical Society 2007 Article PeerReviewed application/pdf http://eprints.utas.edu.au/3798/1/3798.pdf http://dx.doi.org/10.1021/om070181e Normand, AT and Hawkes, KJ and Clement, ND and 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, 26 (22). pp. 5252-5363. ISSN 0276-7333 http://eprints.utas.edu.au/3798/http://eprints.utas.edu.au/3798/1/