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 ne w electronic parameter, K-e, defining the electron density distribution fro m the center to the periphery of the discogen molecule, is discussed. Some of the compounds were synthesized, and their mesomorphism and structure wer e investigated in order to be able to verify, the conclusions concerning CM prediction in the series of compounds under analysis.