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Catalytically Active Cu(II)-Pybox Complexes: Insights by EPR Spectroscopy and DFT Computations |
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| Authors: | V. Umamaheswari Pawel Cias Andreas Pöppl Georg Gescheidt |
| Affiliation: | 1. Institute of Physical and Theoretical Chemistry, Graz University of Technology, NAWI Graz, Stremayrgasse 9, 8010, Graz, Austria 3. Erlangen Catalysis Resource Center, University of Erlangen-Nürnberg, Egerlandstrasse 3, 91058, Erlangen, Germany 2. Faculty of Physics and Earthscience, University of Leipzig, Linnéstr. 5, 04103, Leipzig, Germany |
| Abstract: | This paper addresses the geometry of the catalytic Cu(II) complexes formed in the course of stereoselective Diels–Alder reaction. The parent catalyst is [Cu(II)-isopropyl-pybox](OTf)2. Ethyl glyoxylate serves as dienophile and it reacts with 1,3-cyclohexadiene. The reaction is followed by CW EPR, HYSCORE, and (pulsed) ENDOR spectroscopy and the experimental results are supported by DFT computations. It is shown that during the catalytic process, the Cu(II) complex is pentacoordinated and one of the triflate counterions is coordinated to the Cu(II) center in axial position. |
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