Evaluation of Luminescent and Mesogenic Properties of Europium(III) Binuclear Complexes According to Quantum Chemical Calculations

Abstract

The paper has shown the possibility of a comprehensive quantum chemical study of the molecular structure and energies of the excited states of the mesogenic europium(III) binuclear complexes with substituted β-diketones and Lewis bases. The interrelationships between the geometric parameters of complex molecules and the structural features of coordination polyhedra and the probability of their manifestation of liquid crystalline properties have been studied. The structural features of the first coordination sphere of binuclear complexes have been considered and the calculated parameters of Voronoi–Dirichlet polyhedra have been compared with the data for the mononuclear complexes. On the basis of the results of the calculations of the lowest singlet and triplet excited states, the diagrams of energy levels have been constructed, the main channels of intramolecular excitation energy transfer have been determined, and the luminescence efficiency of compounds luminescence efficiency has been evaluated.