Structural characterization of MoOCl3(THF)2, the pre-reagent for Kauffmann olefination reactions

Christoph Vitzthumecker, Fred Robinson, Arno Pfitzner

Research output: Contribution to journalArticlepeer-review

2 Citations (SciVal)


Single crystals of molybdenum-oxy-di-tetrahydrofuran-trichloride were obtained by the reaction of Mo2Cl10, tetrahydrofuran, sulfur, and P4S3 in carbon disulfide after layering the solution with n-hexane. Single crystal structure determination at T = 123 K reveals that MoOCl3(THF)2 crystalizes in the orthorhombic space group P212121 with the lattice constants a = 7.8620(9) Å, b = 12.302(1) Å, c = 14.043(2) Å, V = 1304.10(3) Å3, and Z = 4. EPR experiments on the solid compound showed a g value of 1.94 at 347.46 mT, which accords to a Mo(V) species. The electronic structure of the title compound was investigated with DFT methods.

Original languageEnglish
Pages (from-to)629-633
Number of pages5
JournalChemical Monthly
Issue number4
Early online date19 Jan 2017
Publication statusPublished - 1 Apr 2017


  • EPR spectroscopy
  • Kauffmann olefination
  • Quantum chemical calculations
  • X-ray structure determination

ASJC Scopus subject areas

  • Chemistry(all)


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