Quantum-Chemical Approaches to Creation of Mesogenic Binuclear Europium(III) Complexes with Intensive Luminescence

This article contains data on the application of quantum-chemical methods for simulation of mesogenic binuclear complexes of europium(III) (Eu(III)) with substituted β-diketones and Lewis bases along with the possibility of prediction of their liquid crystalline (LC) properties. The relationships between geometric parameters of the complexes' molecules, the structural features of their coordination polyhedra and the probability of mesophase behavior were considered. According to the calculated parameters of Voronoi-Dirichlet polyhedra, the structural features of the first coordination sphere of Eu(III) complexes were studied and compared with the data for mononuclear complexes. Using the calculated energies of the ligands' excited states, the luminescence efficiency of the complexes was estimated. The results of quantum-chemical simulations provide recommendations for selection of ligand environment for the synthesis of LC binuclear Eu(III) complexes.