期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 16, 期 16, 页码 4881-4888出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200902991
关键词
density functional calculations; equatorial ligands; macrocycles; silylation; uranium
资金
- CNRS
- UPS
- CEA
- EPSRC and the University of Edinburgh
- EPSRC [EP/H004823/1, EP/G038945/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G038945/1, EP/H004823/1] Funding Source: researchfish
A theoretical investigation of the reductive oxo-group silylation reaction of the uranyl dication held in a Pacman macrocylic environment has been carried out. The effect of the modeling of the Pacman ligand on the reaction profiles is found to be important, with the dipotassiation of a single oxo group identified as a key component in promoting the reaction between the Si X and uranium-oxo bonds. This reductive silylation reaction is also proposed to occur in an aqueous environment but was found not to operate on bare ions; in this latter case, substitution of a ligand in the equatorial plane was the most likely reaction. These results demonstrate the importance of the presence but not the identity of the equatorial ligands upon the silylation of the uranyl U-O bond.
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