Luminescence Efficiency of Mesogenic Europium(III) Complexes and their Composites with Polymers According to Quantum-Chemical Simulation

The results of quantum-chemical simulation of the molecular structure and excited states of some mesogenic europium(III) (Eu(III)) complexes and liquid-crystalline (LC) (co)polymers are provided. These objects represent the components of currently relevant composites with a hybrid structure, unique optical and magnetic properties for optoelectronic devices. The relationships between the geometric parameters, LC properties, and luminescence efficiency of the mesogenic Eu(III) complexes with &beta-diketones and Lewis bases have been studied. The calculated values of the lowest singlet and triplet excited states were used to determine the channels of inter- and intramolecular energy transfer between the excited levels of polymers and Eu(III) complexes. The data of quantum-chemical simulation allowed to select components for the subsequent synthesis and creation of effective optoelectronic materials.