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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

Author affiliations
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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