QSPR STUDY ON TRANSITION TEMPERATURE OF TETRAPHENYLETHENE-DERIVED COLUMNAR LIQUID CRYSTALS
Keywords:
correlation, columnar crystals, topological indicesAbstract
The paper presents a study regarding the correlation of the transition temperature for nine derivatives of the tetraphenylethene, a class of columnar liquid crystals, with 35 molecular descriptors (22 topological indices and 13 Van der Waals parameters), calculated for these compounds. Their transition temperature was modelled in mono- and multivariate linear regression equations. In linear, simple correlations, 19 out of the 22 topological indices and 3 out of the 13 Van der Waals parameters show a correlation coefficient higher than 0,8; in multivariate linear correlations the results are even better, with correlation coefficients larger than 0,9.
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