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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2016, 16 (2), 80—89. DOI: 10.18083/LCAppl.2016.2.80
Theoretical Simulation of Structure and Photophysical Properties of Some Lanthanide-Containing Metallomesogens
K. A. Romanova, Yu. G. Galyametdinov
Author affiliations Kazan National Research Technological University,
68 Karl Marx St., Kazan, 420015, Russia E-mail: email@example.com
Abstract The article presents the results of theoretical studies of structure and photophysical properties of mesogenic lanthanide (Ln) compounds with different structure using quantum-chemical methods. The correlation between the geometric parameters and the liquid crystalline (LC) properties of compounds was studied. The anisometry values of LC phase existence were determined. The excited states were simulated and the influence of the ligand nature on the photophysical properties of Ln coordination compounds and the efficiency of their use in molecular optoelectronics was revealed.
Keywords: lanthanide complexes, liquid crystals, quantum-chemical simulation, excited states