期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 15, 期 43, 页码 11537-11550出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200901595
关键词
aldol reaction; density functional calculations; elimination; Knoevenagel condensation; titanium
资金
- University of Chieti
The condensation of dialkyl beta-diesters with various aldehydes promoted by TiCl4 has been studied by DFT approaches and experimental methods, including NMR, IR and UV/Vis spectroscopy. Various possible reaction pathways have been investigated and their energy profiles evaluated to find out a plausible mechanism of the reaction. Theoretical results and experimental evidence point to a three-step mechanism: 1) Ti-induced formation of the enolate ion; 2) aldol reaction between the enolate ion and the aldehyde, both coordinated to titanium; and 3) intramolecular elimination that leads to a titanyl complex. The presented mechanistic hypothesis allows one to better understand the pivotal role of titanium(IV) in the reaction.
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