A density functional theory study of copper-catalyzed aziridination of olefins

Density functional theory calculations are reported for the reaction mechanism of selected XCuNHX(X = Cl, Br, I) with olefins to form three-membered ring products. The copper reagents react with olefins via an asynchronous attack on one CH 2 group of ethylene with a relatively low barrier (

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Bibliographic Details
Published in:Structural chemistry 2009-12, Vol.20 (6), p.1013-1018
Main Authors: Zhang, Xing-hui, Zhang, Fu-long, Fang, Ran
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Original Research
Physical Chemistry
Theoretical and Computational Chemistry
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Summary:Density functional theory calculations are reported for the reaction mechanism of selected XCuNHX(X = Cl, Br, I) with olefins to form three-membered ring products. The copper reagents react with olefins via an asynchronous attack on one CH 2 group of ethylene with a relatively low barrier (
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-009-9504-2