DFT 研究铜催化叠氮芳烃合成 2H-吲唑的反应机理。

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

机构信息

Department of Chemistry, Jinan University, Guangzhou, Guangdong 510632, P. R. China.

出版信息

Dalton Trans. 2014 Jan 7;43(1):55-62. doi: 10.1039/c3dt51950c.

DOI:10.1039/c3dt51950c

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.

摘要

采用密度泛函理论（DFT）计算研究了碘化亚铜（I）配合物催化下芳基叠氮的 N-N 键形成反应机理。我们研究了叠氮基团的各种活化模式，发现叠氮基团通过 Cu(μ-I)2Cu(TMEDA)二聚体与苯基亚胺的 N-原子和叠氮内部的 N-原子配位而被活化。