Method of Molecular Parameters for Columnar Mesomorphism Prediction of Tristriazolotriazines

Abstract

The possibility of using the method of molecular parameters, developed earlier for the prediction of columnar mesomorphism in discotic compounds, was analyzed as applied to star-shaped derivatives of tristriazolotriazine (TTT). Two series of TTT derivatives of different isomeric structures with tangential t-TTT (79 structures) and radial r-TTT (22 structures) positions of phenyl rings were used for analysis. The mesomorphism of these compounds was known from the literature data. Modeling and optimization of 101 structures were carried out and data on the prediction of columnar mesomorphism were obtained using the “CMP ChemCard” software product. The high reliability of the prediction was proved only for t-isomer derivatives of TTT (coincidence with the experiment – 80.4%). For r-isomers, the reliability of the prediction was 52.3%. Based on the prediction results, it is assumed that 29 mesogenic structures of t-TTT series, for which the supramolecular structure of the mesophase has not been previously identified, form mesophase of columnar type.