Oxidative addition of the imidazolium cation to zerovalent Ni, Pd, and Pt: a combined density functional and experimental study

DS McGuinness, KJ Cavell, BF Yates…

Index: McGuinness; Cavell; Yates; Skelton; White Journal of the American Chemical Society, 2001 , vol. 123, # 34 p. 8317 - 8328

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Citation Number: 235

Abstract

Oxidative addition of different imidazolium cations to zerovalent group 10 metals, to afford heterocyclic carbene complexes, has been investigated by both density functional theory (DFT) and experimental studies. The theoretical analysis shows that addition of imidazoliums to Pt0 and Ni0 is more exothermic than to Pd0, and Ni0 is predicted to react with a much lower barrier than either Pt0 or Pd0. Strongly basic supporting ligands on the ...