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Kseniya A. Romanova*, Yuriy G. Galyametdinov

Author affiliations
Kazan National Research Technological University, Kazan, Russia
*Corresponding author: ksenuya@mail.ru

Abstract
Quantum-chemical simulation of the molecular structure and excited state energies of some mesogenic binuclear complexes of lanthanides(III) with substituted β-diketones and Lewis bases have been performed. Correlations between geometric parameters, structural features of the complexes' coordination polyhedra, potential liquid-crystalline properties, and luminescence efficiency were analyzed. According to the calculated values of the lowest singlet and triplet excited states of the ligands, energy level diagrams were constructed and the main channels of intramolecular energy transfer between the excited levels of the ligands and lanthanide(III) ions were defined. The process of interionic energy transfer was elucidated and the ligand environment for the creation of mesogenic binuclear lanthanide(III) complexes with intense luminescence was proposed.

Keywords: binuclear lanthanide complexes, quantum-chemical simulation, anisometry, excited states, energy transfer