Forecasting columnar mesophases. synthesis and structure of porphin derivatives

This paper examines the possibility of columnar mesophase (CM) predictions in a new series of porphin derivatives: polysubstituted phthalocyanines (I) and porphyrins (II, III). In order to reveal discogens, we have calculated the molecular parameters K, K-c, K-s, K-p, M-m, and M-r for 85 molecules, including compounds, with few peripheral substituents. Introduction of a new electronic parameter, K-e, defining the electron density distribution from the center to the periphery of the discogen molecule, is discussed. Some of the compounds were synthesized, and their mesomorphism and structure were investigated in order to be able to verify, the conclusions concerning CM prediction in the series of compounds under analysis.