Computational characterization of a mechanism for the copper-catalyzed aerobic oxidative trifluoromethylation of terminal alkynes

被引：36

作者：

Jover, Jesus ^{[1
]}

Maseras, Feliu ^{[1
,2
]}

机构：

[1] Inst Chem Res Catalonia ICIQ, Tarragona 43007, Spain

[2] Univ Autonoma Barcelona, Dept Quim, Bellaterra 08193, Spain

来源：

CHEMICAL COMMUNICATIONS | 2013年 / 49卷 / 89期

关键词：

ARYL BORONIC ACIDS; EFFICIENT; FLUORINE; CUCF3;

D O I：

10.1039/c3cc44648d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A reaction mechanism for the copper(I)-catalyzed oxidative aerobic trifluoromethylation of terminal alkynes has been determined by DFT calculations. The transmetalation of CF3- to copper appears to be a ligand replacement process independent of the metal. The dioxygen activation follows the sequence eta(1)-superoxocopper(II), mu-eta(2):eta(2)-peroxodicopper(II) and bis(l-oxo)-dicopper(III).

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收藏

页码：10486 / 10488

页数：3

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