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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2012, 2, 36—43.
Conformational Changes in Structure of 4-Methoxybenzylidene-4'-n-Butylaniline at Temperatures Corresponding to Different Phases and Phase Transitions
T. G. Volkova, Yu. V. Soboleva, M. B. Klyuev
Author affiliations Ivanovo State University,
Department of organic and biological chemistry
153025 Ivanovo, Ermak Str., 39. E-mail: email@example.com
Abstract The conformational behavior of 4-methoxy-benzilidene-4'-n-butylaniline at temperatures corresponding to different phases and phase transitions has been studied by quantum chemistry methods. It was shown that «non-rigidity» of the MBBA molecule is provided by a low mobility of the benzene rings and the butyl group. A comparison of the obtained results with the molecular dynamics simulation data for MBBA is performed. According to quantum-chemical modeling and taking into account the isolated molecule’s approximation the conju-gation of p-electrons of the oxygen atom with the π-electron cloud of the benzene ring leads to the planar position of the methoxy-group. At the same time, the influence of the surround-ing molecules in the bulk phase leads to a rotation of CH3O-group in the plane which is perpendicular to the plane of the benzene ring.