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Theoretical study on the Rh-catalyzed C−C activation of cyclopropanol to construct diketone or monoketone
  • Tao Liu,
  • Ping Wang,
  • Hong Ren
Tao Liu
Jining University
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Ping Wang
Qufu Normal University
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Hong Ren
Jining University
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Abstract

The mechanisms of C−C activation of 1-Benzylcyclopropan-1-ol to produce 1,6-diketone have been investigated by density functional theory (DFT) calculations. The catalyst [Cp*RhCl2]2 and additive Ag2CO3 play an important role in controlling the selectivity. By employing [Cp*RhCl2]2 as catalyst and Ag2CO3 as additive, the product is 1,6-diketone, whereas the β-hydride elimination product could not be obtained. The product would become monoketone in the absence of [Cp*RhCl2]2. In addition, the combination of catalyst [Cp*RhCl2]2 and additive AgOAc would also lead to monoketone. The observed selectivity could be attributed to the electronic effect.

Peer review status:ACCEPTED

08 Jun 2020Submitted to International Journal of Quantum Chemistry
08 Jun 2020Submission Checks Completed
08 Jun 2020Assigned to Editor
06 Jul 2020Reviewer(s) Assigned
14 Jul 2020Review(s) Completed, Editorial Evaluation Pending
16 Jul 2020Editorial Decision: Revise Minor
17 Jul 20201st Revision Received
17 Jul 2020Submission Checks Completed
17 Jul 2020Assigned to Editor
27 Jul 2020Reviewer(s) Assigned
27 Jul 2020Review(s) Completed, Editorial Evaluation Pending
27 Jul 2020Editorial Decision: Accept