Facile C-H bond cleavage via a proton-coupled electron transfer involving a C-H...Cu(II) interaction

J Am Chem Soc. 2010 Sep 8;132(35):12299-306. doi: 10.1021/ja101599e.

Abstract

The present study provides mechanistic details of a mild aromatic C-H activation effected by a copper(II) center ligated in a triazamacrocylic ligand, affording equimolar amounts of a Cu(III)-aryl species and Cu(I) species as reaction products. At low temperatures the Cu(II) complex 1 forms a three-center, three-electron C-H...Cu(II) interaction, identified by pulse electron paramagnetic resonance spectroscopy and supported by density functional theory calculations. C-H bond cleavage is coupled with copper oxidation, as a Cu(III)-aryl product 2 is formed. This reaction proceeds to completion at 273 K within minutes through either a copper disproportionation reaction or, alternatively, even faster with 1 equiv of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO), quantitatively yielding 2. Kinetic studies of both reactions strongly implicate a rate-limiting proton-coupled electron transfer as the key C-H activation step, a mechanism that does not conform to the C-H activation mechanism in a Ni(II) analogue or to any previously proposed C-H activation mechanisms.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Copper / chemistry*
  • Crystallography, X-Ray
  • Electrons*
  • Hydrocarbons, Aromatic / chemistry*
  • Ligands
  • Macrocyclic Compounds / chemistry
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Organometallic Compounds / chemical synthesis
  • Organometallic Compounds / chemistry*
  • Protons*
  • Temperature

Substances

  • Hydrocarbons, Aromatic
  • Ligands
  • Macrocyclic Compounds
  • Organometallic Compounds
  • Protons
  • Copper