Computational study on the Rh‐catalyzed chemodivergent oxidative annulation of benzamides and enynes,International Journal of Quantum Chemistry

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Computational study on the Rh‐catalyzed chemodivergent oxidative annulation of benzamides and enynes
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-05-08 , DOI: 10.1002/qua.26252
Jing Zhang _{1,

2} , Qingli Zhang ₃ , Zhenyuan Zhu ₁ , Bingkai Wang ₁

Affiliation

The mechanisms of Cp*Rh(OAc)₂‐catalyzed coupling reaction of N‐methoxybenzamide with alkyl‐terminated enyne have been investigated using density functional theory (DFT) calculations. With the addition of NaOAc, 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 accounts for the observed chemooselectivity in reaction B.

中文翻译：

苯甲酰胺和烯炔的Rh催化化学发散性氧化反应的计算研究

使用密度泛函理论（DFT）计算研究了Cp * Rh（OAc）₂催化N-甲氧基苯甲酰胺与烷基封端的烯炔偶联反应的机理。由于增加的NaOAc，从内酰胺产品变换P1在反应A至iminolactone P2由于形成了稳定的OAC在反应乙^-协调中间。电子效应解释了反应B中观察到的化学选择性。

更新日期：2020-05-08

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