Issue 1, 2014
From the journal:

Dalton Transactions

A DFT study of the mechanism of copper-catalyzed synthesis of 2H-indazoles from aryl azide†

Juan Li,*a   Qi Zhang,a   Caihong Wu,a   Honghong Gua  and  Bo Yan*b  

* Corresponding authors

a Department of Chemistry, Jinan University, Guangzhou, Guangdong 510632, P. R. China
E-mail: tchjli@jnu.edu.cn

b State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, P. R. China
E-mail: yanbo2007@gig.ac.cn

Abstract

DFT calculations have been performed to study the reaction mechanism of N–N bond formation from aryl azide catalyzed by the copper(I) iodide complex. We studied various activation modes for the azide group, and found that the azide group is activated by the Cu(μ-I)2Cu(TMEDA) dimer coordinating to the N-atom of phenyl imine and the internal N-atom of azide.

Graphical abstract: A DFT study of the mechanism of copper-catalyzed synthesis of 2H-indazoles from aryl azide

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Article information

DOI
https://doi.org/10.1039/C3DT51950C
Article type
Communication
Submitted
18 Jul 2013
Accepted
13 Oct 2013
First published
15 Oct 2013

Dalton Trans., 2014,43, 55-62

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A DFT study of the mechanism of copper-catalyzed synthesis of 2H-indazoles from aryl azide

J. Li, Q. Zhang, C. Wu, H. Gu and B. Yan, Dalton Trans., 2014, 43, 55 DOI: 10.1039/C3DT51950C

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