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 po lysubstituted cycloveratrilenes and cyclophanes as a continuation of our se ries of papers on prediction of discotic mesomorphism (DM). Histograms show ing the distribution of 57 mesogenic and 28 nonmesogenic structures accordi ng 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 an alyze 150 hypothetical structures of polysubstituted cycloveratrilenes and cyclophanes to examine the occurrence of a discophase. Several structures w ith predictable DM are selected for further research.