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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2014, 14 (4), 22—29.
Mesogenic 4-Alkoxy and 4-( ω -Hydroxyalkyloxy)-4'-(2,2-Dicyanoethenyl)azobenzenes. IV. Quantum-Chemical Calculations
V. V. Aleksandriyskiy1,2, S. A. Kuvshinova1, E. V. Bobrickaya1, K. M. Litov1, V. A. Burmistrov1,2
Author affiliations 1Research Institute of Macroheterocycles, Ivanovo State University of Chemistry and Technology,
Sheremetevsky av., 7, 153000 Ivanovo, Russia. E-mail: firstname.lastname@example.org 2G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences,
Academicheskaya str., 1, 153045 Ivanovo, Russia
Abstract The structure of the mesogenic 4-alkoxy- and 4-(n-hydroxyalkyloxy)-4'-(2,2-dicyanoethenyl)azobenzene (n = 6,9,10 ) was studied by the quantum-chemical calculations(DFT (B3LYP / 6-311G (d, p)). Four basic molecular configurations of 4-hexyloxy-4'-(2,2-dicyanoethenyl)azobenzene with a different arrangement of the alkyl substituent and dicyanoethenyl group against the long molecular axis were optimized. Calculations adequacy was confirmed by the durable correlation between the experimental and calculated by GIAO method 13C chemical shifts. The dipole moments and the electronic polarizability of 4-alkoxy and 4-(ω-hydroxyalkyloxy)-4'-(2,2-dicyanoethenyl)azobenzene were calculated by DFT and AM1 methods. It is shown that semi-empirical calculations allow to obtain the values of the dipole moments consistent with the experimental values.