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Keywords:

  • ab initio calculations;
  • C[BOND]C activation;
  • isomerization;
  • photochemistry;
  • ruthenium
Thumbnail image of graphical abstract

A closer look at the title reaction pinpoints a surprising mechanism—a relatively rapid preequilibrium between cyclopentadienyl complex 2 and fulvalene diradical complex 1 precedes the rate-determining antisyn rotation and formation of the Ru[BOND]Ru bond. The computed energy values agree well with all experimental data, including saturation kinetics for the trapping of the intermediate by CCl4. TS=transition state.