Computational study on the Rh-catalyzed chemodivergent oxidative annulation of benzamides and enynes

被引：2

作者：

Zhang, Jing ^{[1
,2
]}

Zhang, Qingli ^{[3
]}

Zhu, Zhenyuan ^{[1
]}

Wang, Bingkai ^{[1
]}

机构：

[1] Jining Univ, Dept Chem & Chem Engn, Qufu 273155, Shandong, Peoples R China

[2] Qufu Normal Univ, Sch Chem & Chem Engn, Qufu, Shandong, Peoples R China

[3] China Peoples Police Univ, Dept Fire Comand, Langfang, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2020年 / 120卷 / 15期

基金：

中国国家自然科学基金;

关键词：

Cp*Rh(OAc)(2); DFT; NaOAc; selectivity; C-H ACTIVATION; 7-MEMBERED 1,7-FUSED INDOLINES; DENSITY-FUNCTIONAL THEORY; BOND ACTIVATION; MECHANISM; RHODIUM; SOLVENT; REACTIVITY; INSIGHTS; ALKYNES;

D O I：

10.1002/qua.26252

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：7

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