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