Vitzthumecker, Christoph and Robinson, Fred and Pfitzner, Arno (2017) Structural characterization of MoOCl3(THF)(2), the pre-reagent for Kauffmann olefination reactions. MONATSHEFTE FUR CHEMIE, 148 (4). pp. 629-633. ISSN 0026-9247, 1434-4475
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Single crystals of molybdenum-oxy-di-tetrahydrouran-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 P2(1)2(1)2(1) with the lattice constants a = 7.8620(9) angstrom, b = 12.302(1) angstrom, c = 14.043(2) angstrom, V = 1304.10(3) angstrom(3), 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SPECTROSCOPIC CHARACTERIZATION; ORGANOTUNGSTEN REAGENTS; CRYSTAL-STRUCTURE; METAL CHLORIDES; DONOR MOLECULES; BASIS-SETS; ADDUCT; ORGANOMOLYBDENUM; MOLYBDENUM(V); CAGES; X-ray structure determination; Kauffmann olefination; EPR spectroscopy; Quantum chemical calculations |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Dec 2018 13:00 |
| Last Modified: | 13 Feb 2019 13:58 |
| URI: | https://pred.uni-regensburg.de/id/eprint/166 |
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