Beta-H transfer from the metallacyclobutane: a key step in the deactivation and byproduct formation for the well-defined silica-supported rhenium alkylidene alkene metathesis catalyst

J Am Chem Soc. 2008 May 14;130(19):6288-97. doi: 10.1021/ja800189a. Epub 2008 Apr 11.

Abstract

The surface complex [([triple bond]SiO)Re([triple bond]CtBu)(=CHtBu)(CH2tBu)] (1) is a highly efficient propene metathesis catalyst with high initial activities and a good productivity. However, it undergoes a fast deactivation process with time on stream, which is first order in active sites and ethene. Noteworthy, 1-butene and pentenes, unexpected products in the metathesis of propene, are formed as primary products, in large amount relative to Re (>>1 equiv/Re), showing that their formation is not associated with the formation of inactive species. DFT calculations on molecular model systems show that byproduct formation and deactivation start by a beta-H transfer trans to the weak sigma-donor ligand (siloxy) at the metallacyclobutane intermediate having a square-based pyramid geometry. This key step has an energy barrier slightly higher than that calculated for olefin metathesis. After beta-H transfer, the most accessible pathway is the insertion of ethene in the Re-H bond. The resulting pentacoordinated trisperhydrocarbyl complex rearranges via either (1) alpha-H abstraction yielding the unexpected 1-butene byproduct and the regeneration of the catalyst or (2) beta-H abstraction leading to degrafting. These deactivation and byproduct formation pathways are in full agreement with the experimental data.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Alkenes / chemistry*
  • Alkynes / chemistry*
  • Catalysis
  • Cyclobutanes / chemistry*
  • Cyclopentanes / chemistry
  • Hydrogen / chemistry
  • Isomerism
  • Kinetics
  • Magnetic Resonance Spectroscopy
  • Models, Chemical
  • Organometallic Compounds / chemistry*
  • Oxidation-Reduction
  • Rhenium / chemistry*
  • Silicon Dioxide / chemistry*
  • Spectrophotometry, Infrared
  • Thermodynamics

Substances

  • Alkenes
  • Alkynes
  • Cyclobutanes
  • Cyclopentanes
  • Organometallic Compounds
  • Rhenium
  • Silicon Dioxide
  • Hydrogen
  • propylene