Journal
INORGANIC CHEMISTRY
Volume 55, Issue 2, Pages 573-583Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.5b01219
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Funding
- EPSRC [EP/J002208/1]
- Engineering and Physical Sciences Research Council [EP/J003921/1, EP/J002208/1, EP/J002208/2] Funding Source: researchfish
- EPSRC [EP/J002208/1, EP/J002208/2, EP/J003921/1] Funding Source: UKRI
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The molecular structures of a series of uranyl (UO22+) complexes in which the uranium center is equatorially coordinated by a first-row species are calculated at the density functional theory level and binding energies deduced. The resulting electronic structures are investigated using a variety of density-based analysis techniques in order to quantify the degree of covalency in the equatorial bonds. It is shown that a consideration of the properties of both the one-electron and electron-pair densities is required to understand and rationalize the variation in axial bonding effected by equatorial complexation. Strong correlations are found between density-based measures of the covalency and equatorial binding energies, implying a stabilizing effect due to covalent interaction, and it is proposed that uranyl UOyl stretching vibrational frequencies can serve as an experimental probe of equatorial covalency.
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