A series of uranyl complexes containing 2,2’-bipyridine and varied para-halogenated benzoate ligands (X = H, F, Cl, Br, I) has been hydrothermally synthesized and structurally characterized via single crystal X-ray diffraction. Each of the five species are isostructural molecular complexes with hexagonal bipyramidal uranyl metal centers coordinated by 2,2’-bipyridine and two para-halobenzoate ligands. This molecular series demonstrates the utility of halogen-based non-covalent interactions as modes of assembly in f-element containing hybrid materials with the same coordination environment. Inductive effects from the increasingly larger halogens on equatorial ligands, paired with the introduction of a halogen-oxo interaction with the most polarizable halogen, iodine, produces notable red-shifts in the luminescent and Raman spectra across the series. Electrostatic surface potential maps augment the discussion of observed spectroscopic trends and the non-covalent assembly criteria by providing visualizations of the σ-hole generated by polarized halogen atoms and the electrostatic potential of halogen-based acceptor-donor pairings.

Structural and computational investigation of non-covalent interaction effects on spectroscopic properties in a series of halogenated uranyl benzoates

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.