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The diuranium(III) compound [UN′′2]2(μ-η6:η6-C6H6) (N′′=N(SiMe3)2) has been studied using variable, high-pressure single-crystal X-ray crystallography, and density functional theory . In this compound, the low-coordinate metal cations are coupled through π- and δ-symmetric arene overlap and show close metalCH contacts with the flexible methyl CH groups of the sterically encumbered amido ligands. The metal–metal separation decreases with increasing pressure, but the most significant structural changes are to the close contacts between ligand CH bonds and the U centers. Although the interatomic distances are suggestive of agostic-type interactions between the U and ligand peripheral CH groups, QTAIM (quantum theory of atoms-in-molecules) computational analysis suggests that there is no such interaction at ambient pressure. However, QTAIM and NBO analyses indicate that the interaction becomes agostic at 3.2 GPa.
|Number of pages||5|
|Journal||Angewandte Chemie International Edition|
|Publication status||Published - 1 Jun 2015|
- density functional calculations
- high-pressure chemistry
- X-ray diffraction
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Characterizing pressure-induced uranium C-H agostic bonds
Arnold, P. (Creator), Edinburgh DataShare, 1 May 2015
- School of Chemistry - Personal Chair
Person: Academic: Research Active