On the Mechanism and Stereoselectivity of the Copper (I)??Catalyzed Cyclopropanation of Olefins− A Combined Experimental and Density Functional Study

…, S Kierse, M Müller, C Näther, U Lüning

文献索引：Luening, Ulrich; Fahrenkrug, Frank; Hagen, Martin European Journal of Organic Chemistry, 2001 , # 11 p. 2161 - 2163

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被引用次数: 32

摘要

Abstract The mechanism of copper (I)-catalyzed olefin cyclopropanation with diazomethanes has been studied at the BP86/AE1 level of density-functional theory. For the model system Cu (diazabutadiene)++ ethene+ diazomethane, copper carbene complexes are confirmed as viable intermediates, with rate-determining barriers of the order of 25 kcal/mol (energies including zero-point corrections) or 14 kcal/mol (when entropic contributions are included) ...