3798 14 archive 337 disk0/00/00/37/98 2008-04-07 14:07:13 2008-11-12 23:44:52 2008-07-16 17:01:44 article show K.J.Hawkes@utas.edu.au Normand AT Hawkes KJ K.J.Hawkes@utas.edu.au Clement ND Cavell KJ k.j.cavell@utas.edu.au Yates BF Brian.Yates@utas.edu.au pub 039904 259901 970103 780103 restricted Copyright © 2007 American Chemical Society. category => A1 categoryDesc => Refereed Article in a Scholarly Journal eprintID => 0 field1 => Organometallics field10 => field11 => field12 => field13 => field2 => Washington field3 => 26 field4 => 22 field5 => 5252-5363 field6 => American Chemical Society field7 => 0276-7333 field8 => field9 => funding => Q grant => lastUpdate => 13/03/2008 rfcd => 259901 seo => 780103 themeArea => FT title => Atom-Efficient Catalytic Coupling of Imidazolium Salts with Ethylene Involving Ni-NHC Complexes as Intermediates: A Combined Experimental and DFT Study tor => SB uid => 51081 update => no 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. 2007 published Organometallics 26 22 American Chemical Society 5252-5363 10.1021/om070181e TRUE 0276-7333 http://dx.doi.org/10.1021/om070181e 4702 3 3798 1 application/pdf en staffonly cc_utas

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