期刊
CHEMCATCHEM
卷 3, 期 10, 页码 1646-1652出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.201100082
关键词
carbene ligands; C-H activation; density functional calculations; diazo compounds; homoscorpionate ligands
资金
- ICIQ foundation
- Spanish MICINN [CTQ2008-06866-CO2-02/BQU, CTQ2008-00042/BQU]
- Consolider Ingenio [CSD2006-0003]
- Catalan DIUE [2009SGR0259]
DFT computational methods were applied to the mechanistic study of the formation of fumarate and maleate derivatives in a solution containing alkane, Tp(Br3)M [M = Cu, Ag; Tp(Br3) = hydrotris(3,4,5-tribromopyrazolyl)borate] and methyl diazoacetate. These solutions are the experimentally reported conditions for carbene insertion into alkane C-H bonds, a procedure that usually competes with a nondesired reaction, producing fumarate and/or maleate derivatives. Several mechanisms are analyzed. The preferred mechanism proceeds through a direct reaction between a metallocarbene complex intermediate and a diazo molecule. The computational results explain all of the available experimental evidence and provide important information on the behavior of these systems.
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