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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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Rus Eng


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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2008, 2, 63—71.

Conformational Analysis of the p-n-Propyloxy-o-Hydroxybenzylidene-p'-Butylaniline Structure at the Temperatures of Phase Transitions

N. N. Usanova, T. G. Volkova, M. V. Klyuev

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Ivanovo State University
153025 Ivanovo, Ermak Str., 39. 

The barriers of internal rotation are defined by semi-empirical method AM1 (Hy-perChem) and the conformational analysis of the p-n-propyloxy-o-hydroxybenzylidene-p'-butylaniline molecule in crystal condition, nematic phase, isotropic liquid and at the temperatures of phase transitions: crystal → nematic, nematic → isotropic liquid. It is concluded that phase transitions are accompanied by the changes of conformations and the alteration of molecule length.

Keywords: semi-empirical method, conformational analysis, phase changes, nematic phase

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