Carbonyl-Ene Reactions Catalyzed by Bis(oxazoline) Copper (II) Complexes Proceed by a Facile Stepwise Mechanism: DFT and ONIOM (DFT:PM3) Studies
- 21 December 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 125 (3) , 628-629
- https://doi.org/10.1021/ja027326n
Abstract
The mechanism of a carbonyl-ene addition reaction catalyzed by a bis(oxazoline) copper (II) complex has been studied using DFT methods. We find that the reaction proceeds by a stepwise mechanism with very low barriers and have identified the role of the metal catalyst. We find that the more computationally economic ONIOM method gives accurate geometries for the stationary structures on the potential energy surface but that accurate energetics must be calculated at the full DFT level.Keywords
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