Prediction of the main macrocyclic conjugation pathway for porphyrinoids from the ring current distribution

Abstract

For some porphyrinoids, such as orangarin and amethyrin, the main route of macrocyclic π-circulation is different from the main macrocyclic conjugation pathway predicted by porphyrin chemists. Our analytical theory of ring-current diamagnetism allows us to predict the main macrocyclic conjugation pathway from the ring current distribution. We can now interpret macrocyclic aromaticity and macrocyclic circulation consistently within the same theoretical framework.