%0 Journal Article %A Usol'tseva, Nadezhda V. %A Akopova, Olga B. %A Smirnova, Antonina I. %A Kovaleva, Maria I. %A Bumbina, Natalia V. %A Zharnikova, Nataliia V. %D 2017 %T Star-shaped discotic compounds with tetrazole and oxadiazole fragments %U https://tandf.figshare.com/articles/journal_contribution/Star-shaped_discotic_compounds_with_tetrazole_and_oxadiazole_fragments/4834028 %R 10.6084/m9.figshare.4834028.v1 %2 https://ndownloader.figshare.com/files/8024462 %K Heterocyclic star-shaped compounds %K molecular parameters %K prediction of mesomorphism %K synthesis %X

Two series of star-shaped discotic compounds (A and B) were studied to establish the relationship between their molecular structure and mesogenity. Series A included 19 three-arm compounds with known mesomorphism. Series B consisted of 132 new compounds with unknown mesomorphism: pyromellitic and cyanuric acid derivatives, 5,5′-azo-bis-isophthalic and 4,4′-azodiphthalic acids and triphenylene derivatives. The columnar mesomorphism prediction data for both series were obtained using the original program СМР ChemCard. The prediction data for series A are in good agreement with the experimental results and the reliability of the prediction was estimated to be 89.5%. The same method was applied for series B. The prediction results were approved by the synthesis of individual representatives of series B. A good correlation of the prediction with the experimental data was revealed.

%I Taylor & Francis