A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline

•A new complex of UO22+ with 8-hydroxyquinoline is synthesized and X-ray characterized.•We report a density functional study of the energetic features of several noncovalent interactions.•We perform “Atoms-in-molecules” analysis to investigate the close intermolecular contacts.

A new solvated complex of the uranyl ion, [UO2(quin)2(H’quin)]·DMF (1), (Hquin = 8-hydroxyquinoline and H’quin = quinolinium-8-olate, i.e. the zwitterionic form of Hquin) was synthesized and investigated by means of elemental analysis, IR spectroscopy and X-ray crystallography. Interestingly one coordinated 8-hydroxyquinoline is protonated, thus provoking the simultaneous existence of an electron rich and electron poor ring in the same molecule. This clearly enhances the ability of this ring to form antiparallel stacking interactions that are responsible for the solid state architecture of compound 1. This aspect has been analyzed by means of density functional theory calculations (DFT), molecular electrostatic potential (MEP) tool and Bader’s theory of “atoms in molecules”.

Graphical abstractWe report the synthesis and X-ray characterization of a new coordination complex of the uranyl ion, [UO2(quin)2(H’quin)]·DMF, (Hquin = 8-hydroxyquinoline and H’quin = quinolinium-8-olate). The interesting π–π interactions observed in the solid state are analyzed using DFT calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide