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Triple Resonance Experiments for the Rapid Detection of 103Rh NMR Shifts: A Combined Experimental and Theoretical Study into Dirhodium and Bismuth–Rhodium Paddlewheel Complexes

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Caló,  Fabio P.
Research Department Fürstner, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Bistoni,  Giovanni
Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Auer,  Alexander A.
Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Leutzsch,  Markus
Service Department Farès (NMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Fürstner,  Alois
Research Department Fürstner, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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ja1c06414_si_001.pdf
(Supplementary material), 7MB

Citation

Caló, F. P., Bistoni, G., Auer, A. A., Leutzsch, M., & Fürstner, A. (2021). Triple Resonance Experiments for the Rapid Detection of 103Rh NMR Shifts: A Combined Experimental and Theoretical Study into Dirhodium and Bismuth–Rhodium Paddlewheel Complexes. Journal of the American Chemical Society, 143(32), 12473-12479. doi:10.1021/jacs.1c06414.


Cite as: https://hdl.handle.net/21.11116/0000-0009-16B2-5
Abstract
A H(C)Rh triple resonance NMR experiment makes the rapid detection of 103Rh chemical shifts possible, which were previously beyond reach. It served to analyze a series of dirhodium and bismuth–rhodium paddlewheel complexes of the utmost importance for metal–carbene chemistry. The excellent match between the experimental and computed 103Rh shifts in combination with a detailed analysis of the pertinent shielding tensors forms a sound basis for a qualitative and quantitative interpretation of these otherwise (basically) inaccessible data. The observed trends clearly reflect the influence exerted by the equatorial ligands (carboxylate versus carboxamidate), the axial ligands (solvents), and the internal “metalloligand” (Rh versus Bi) on the electronic estate of the reactive Rh(II) center.