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Liquid Crystals and their Application
Russian Journal Zhidkie kristally i ikh prakticheskoe ispol'zovanie Жидкие кристаллы и их практическое использование |
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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2011, 4, 41—49. |
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Estimation of Mesogenic Properties of Lanthanum Adducts According to Quantum-Chemical Calculations
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M. V. Strelkov1, A. A. Knyazev1, K. A. Romanova1, Yu. G. Galyametdinov1,2
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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
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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.
Keywords: liquid crystals, lanthanides, adduct, quantum-chemical calculations
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