Our group has been synthesizing actinyl (AnO22+An = U, Np, Pu) bearing materials using either supramolecular assembly of molecular species, or the formation of coordination polymers. Both approaches rely on non-covalent interactions (NCIs) as either the primary means of assembly, or an ancillary feature that may tune (for example) emissive properties. Crystallographic studies of materials featuring NCIs (such as H- or halogen bonds) are indeed helpful in defining regularly occurring motifs, yet often fail to indicate interaction strength, or in extreme cases, fail to indicate whether or not an interaction is even attractive. Presented will be an overview of AnO22+bearing materials, a selection of structure-property relationships, and illustrative examples of where electrostatic surface potentials and the quantum theory of atom in molecules (QTAIM) approach have contributed to rationalizing structural motifs and ranking of NCIs.

Computational assistance in the supramolecular assembly of actinide hybrids

2019 Spring National Meeting

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