Accurate total electron densities can be experimentally obtained from high-resolution X-ray diffraction data measured at low temperatures.  While such measurements are relatively common in the case of small organic molecules, we have recently demonstrated that meaningful electron densities can also be extracted from systems containing elements as heavy as uranium.  The nature of uranium-element bonding is still a subject of debate.  For example, various theoretical results have suggested that the uranium-fluorine bond in UF<sub>6</sub> might be ionic, completely covalent, or somewhere in between these archetypical bonding regimes.  We have measured the experimental electron densities of homoleptic uranium-halide systems at 20 K and modeled the electron density with use of the Hansen-Coppens multipolar formalism.  Topological analysis of the resulting model densities was performed in the context of the Quantum Theory of Atoms in Molecules.  The results of these charge density studies are presented and compared to complementary results obtained from gas-phase calculations and demonstrate that the nature of actinide-element bonds can be determined from accurate, low temperature charge density studies

Description of uranium-halogen bonding based on charge-density studies at 20 K

254th National Meeting (2017)

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