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The molecular structures of a series of uranyl (UO2(2+)) 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 U-Oyl stretching vibrational frequencies can serve as an experimental probe of equatorial covalency.

inorganic chemistry

U–O<sub>yl</sub> Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation

U–Oyl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation

U–O_yl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation