Lithium cuprate coupling reactions: evaluation of computational methods for determination of the reaction mechanisms

J Phys Chem A. 2010 Apr 15;114(14):5005-15. doi: 10.1021/jp100076d.

Abstract

Several computational methods were evaluated for determining the gas-phase reaction mechanisms of lithium dimethylcuprate and dimethylcuprate anion with chloromethane and vinyl chloride. These methods include the B3LYP and M06 density functional theory (DFT) methods, the unscaled and spin-component-scaled Moller-Plesset perturbation theory (MP2, SCS-MP2, and SCSC-MP2), CCSD, and CCSD(T). The reaction of interest is an oxidative addition of the alkyl or vinyl halide to the Cu(I) species, resulting in a Cu(III) intermediate, which undergoes reductive elimination with coupling of the two alkyl fragments. Three possible oxidative addition pathways were examined, a concerted addition to Cu(I), an S(N)2-like reaction of Cu on the alkyl halide, and a radical mechanism. A concerted reductive elimination step was also investigated.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Computer Simulation
  • Models, Chemical*
  • Models, Molecular
  • Molecular Conformation
  • Organometallic Compounds / chemistry*
  • Quantum Theory
  • Thermodynamics

Substances

  • Organometallic Compounds
  • dimethylcuprate(I)