Intermolecular Binding Potentials and Lewis Acid/Base Interactions of Uranium Hexafluoride - Organic Molecule Complexes

Abstract

The stockpiles of depleted uranium hexafluoride waste may be useful for some as yet un-realized chemistry. Investigation of the intermolecular interactions between UF6 and organic functional groups may glean trends and insight to inspire researchers to explore some of these potential chemistries. In this chapter, we discuss intermolecular binding energies (IBEs) predicted by quantum chemical calculations for UF6 interacting with various functionalized small organic molecules. Geometries were derived from Moller-Plesset theory, with overall binding energies calculated with dispersion-corrected Density Functional theory methods. The interactive behavior is characterized based on the functional group constituents and is found to be highly contingent on a combination of conformational deformation, stabilizing non-bonding interactions, and sterics. The most important factor seems to be access to lone pair electrons in the organic functional groups, that interact strongly with the uranium UF6 core. From these calculations, we also examine the potential of UF6 as a Lewis acidity probe, which may further inspire synthetic chemistry schemes.

Publication Title

Chemistry of Uranium

This document is currently not available here.

Share

COinS