A theoretical study of experimentally unknown metallosubphthalocyanines

We have examined a number of metallosubphthalocyanines, most of which are experimentally unknown except the boron ones. They are compared to their phthalocyanine analogues. The approaching of a relatively large central metal to the subphthalocyanine cavity is probably hindered by the small hole. The structure-sensitive frequency decreases with the increase of the out-of-plane displacement. Subphthalocyanines are promising photosensitizers in photodynamic therapy since they have more encouraging singlet–triplet gaps than phthalocyanines do.