Modeling of Known and New Star-Shaped Derivatives of Tristriazolotriasine and Prediction of their Columnar Mesomorphism

Abstract
Modeling of the known and new star-shaped derivatives of tristriazolotriazine was carried out and the mesomorphism prediction characteristic of discotic mesogens was performed for these compounds using the HyperChem and CMP ChemCard software. On example of the compounds with a known type of mesomorphism, three algorithms for dividing the structure of a molecule into a center and periphery were applied and their influence on the prediction results were analyzed. The algorithms that increase the reliability of prognosis to 81.2% have been determined. With their use, a mesomorphism prediction was made for 16 new tristriazolotriazine derivatives. Among them, four compounds with a positive forecast of columnar mesomorphism and four compounds with equiprobable were revealed, which are supposed to be synthesized and investigated their mesomorphic properties.

Keywords: modeling, prediction of mesomorphism, discotic mesogens, star-shaped heterocycles, tristriazolotriazines.