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N. V. Bumbina¹, А. I. Smirnova¹, О. B. Аkopova¹, N. V. Usol'tseva¹, Т. Е. Dubrovina², Т. V. Kudayarova², Е. А. Danilova²

Author affiliations
¹Nanomaterials Research Institute, Ivanovo State University,
39 Ermak St., Ivanovo, 153025, Russia
E-mail: n_bumbina@mail.ru
²Research Institute of Macroheterocyclic compounds, Ivanovo State University of Chemistry and Technology,
7 Sheremetievsky Ave., Ivanovo, 153000, Russia

Abstract
This paper is concerned with the derivatives of 3,5-diamino-1H-1,2,4-triazole (guanazole), which are widely used in various fields of science and technology. The method of prognosis of columnar mesomorphism by calculation and analysis of molecular parameters (MP) was applied for these objects. The preliminary construction and optimization of molecular models of 3,5-diamino-1H-1,2,4-triazole derivatives by means of the HyperChem software package using the molecular mechanics method (MM⁺) was performed. The calculations and analysis of MPs were carried out, on the basis of which it was concluded that these compounds cannot exhibit mesomorphism of columnar type. The performed prognosis is in good agreement with the experimental data, as well as with the results of computer simulations by molecular dynamics on the graphics controllers (GPU) using MDSimGrid program.

Keywords: derivatives of 3,5-diamino-1H-1,2,4-triazole, molecular parameters, prognosis of mesomorphism