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Computational study on the Rh-catalyzed chemodivergent oxidative annulation of benzamides and enynes
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  • Jing Zhang,
  • Qingli Zhang,
  • Zhenyuan Zhu,
  • Bingkai Wang
Jing Zhang
Jining University
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Qingli Zhang
China People’s Police University
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Zhenyuan Zhu
Jining University
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Bingkai Wang
Jining University
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Abstract

The mechanisms of Cp*Rh(OAc)2-catalyzed coupling reaction of N-methoxybenzamide with alkyl-terminated enyne have been investigated by density functional theory (DFT) calculations. With the addition of NaOAc and changing solvent, the product transforms from lactam P1 in reaction A to iminolactone P2 in reaction B, due to the formed stable OAc- coordinated intermediate. The electronic effect and steric effect account for the observed regioselectivity in reaction B collectively.

Peer review status:ACCEPTED

19 Jan 2020Submitted to International Journal of Quantum Chemistry
20 Jan 2020Submission Checks Completed
20 Jan 2020Assigned to Editor
31 Jan 2020Reviewer(s) Assigned
14 Feb 2020Review(s) Completed, Editorial Evaluation Pending
14 Feb 2020Editorial Decision: Revise Major
16 Feb 20201st Revision Received
18 Feb 2020Assigned to Editor
18 Feb 2020Submission Checks Completed
25 Feb 2020Reviewer(s) Assigned
28 Mar 2020Review(s) Completed, Editorial Evaluation Pending
01 Apr 2020Editorial Decision: Revise Minor
03 Apr 20202nd Revision Received
03 Apr 2020Submission Checks Completed
03 Apr 2020Assigned to Editor
03 Apr 2020Reviewer(s) Assigned
03 Apr 2020Review(s) Completed, Editorial Evaluation Pending
03 Apr 2020Editorial Decision: Accept