Predicting discotic mesomorphism from molecular parameters for discogenic structures

Molecular parameters (M-m, M-r, K-p, K, K-c, and K-s) are calculated for polysubstituted cycloveratrilenes and cyclophanes as a continuation of our series of papers on prediction of discotic mesomorphism (DM). Histograms showing the distribution of 57 mesogenic and 28 nonmesogenic structures according to the first three parameters are constructed. Prediction probabilities are estimated at more than 50% for M-m and M-r. This approach is used to analyze 150 hypothetical structures of polysubstituted cycloveratrilenes and cyclophanes to examine the occurrence of a discophase. Several structures with predictable DM are selected for further research.