Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X‑ray Diffraction Data
journal contributionposted on 16.10.2014, 00:00 by Anna V. Vologzhanina, Anton V. Savchenkov, Artem O. Dmitrienko, Alexander A. Korlyukov, Ivan S. Bushmarinov, Denis V. Pushkin, Larisa B. Serezhkina
Investigation of chemical bonding and electronic structure of coordination polymers that do not form high-quality single crystals requires special techniques. Here, we report the molecular and electronic structure of the first cesium butyratouranylate, Cs[UO2(n-C3H7COO)3][UO2(n-C3H7COO)(OH)(H2O)], as obtained from DFT-assisted powder X-ray diffraction data because of the low quality of crystalline sample. The topological analysis of the charge distribution within the quantum theory of atoms-in-molecules (QTAIM) space partitioning and the distribution of electron localization function (ELF) is reported. The constancy of atomic domain of the uranium(VI) atom at different coordination numbers (7 and 8) and the presence of three ELF maxima in equatorial plane of an uranyl cation attributed to the 6s and 6p electrons were demonstrated for the first time. Details of methodologies applied for additional verification of the correctness of powder XRD refinement (Voronoi atomic descriptors and the Morse restraints) are discussed.
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techniqueELF maximacrystalDerivedtopological analysisMorse restraintscorrectnesspresenceButyratouranylateelectron localization functioncharge distributionDataInvestigationCesiumElectronic Structureuranyl cationdescriptorcoordination polymersverification6 p electronssamplecesium butyratouranylateuraniumchemicalmethodologyquantum theoryspace partitioningQTAIMDiffractionVoronoidataconstancypowder XRD refinementdiffraction