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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2011, 4, 41—49.
Estimation of Mesogenic Properties of Lanthanum Adducts According to Quantum-Chemical Calculations
M. V. Strelkov1, A. A. Knyazev1, K. A. Romanova1, Yu. G. Galyametdinov1,2
Author affiliations 1Kazan National Research Technological University
68 Karl Marx street. Kazan 420015. Republic of Tatarstan. Russian Federation
2Zavoisky Physical Technical Institute. Kazan Scientific Center of RAS
Sibirsky tract, 10/7. 420029 Kazan Russia
Abstract The article introduces the result of the integrated theoretical investigation of the liquid-crystalline adducts of lanthanides by the methods of molecular simulation. The correla-tion between the geometrical parameters and liquid-crystalline properties, the influence of the ionic radius and alkyl substituents on the anisometry of the molecules were investigated. The anisometry values, within which the liquid-crystalline phase exists, were established to be 2,5÷3,5.