Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X-ray Diffraction Data

Vologzhanina, A.V.; Savchenkov, A.V.; Dmitrienko, A.O.; Korlyukov, A.A.; Bushmarinov, I.S.; Pushkin, D.V.; Serezhkina, L.B.

Авторы: Vologzhanina Anna V., Savchenkov Anton V., Dmitrienko Artem O., Korlyukov Alexander A., Bushmarinov Ivan S., Pushkin Denis V., Serezhkina Larisa B.
Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
Том: 118
Номер: 41
Год издания: 2014
Издательство: American Chemical Society
Местоположение издательства: United States
Первая страница: 9745
Последняя страница: 9752
DOI: 10.1021/jp507386j
Аннотация: 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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Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X-ray Diffraction Dataстатья