Π-Electron Delocalization and Electronic Transitions in Oligomeric and Polymeric Phthalocyanine Zinc(ii) Complexes. Part 2. Non-linear Oligo- and Two-Dimensional Polyphthalocyanines

Based on the results in Part 1 about linear oligo- and one-dimensional polyphthalocyanines, the calculations were extended to fully annulated (fused) non-linear zinc(II) oligo- and two-dimensional polyphthalocyanines in order to obtain information about optical spectra and [Formula: see text]-electron delocalization in these annulated systems. Similar non-linear annulated oligomeric benzenoid aromatic hydrocarbons (PAHs) can be considered as analogues of non-linear oligoPcs, and the electronic structures can be compared. By calculations of 1H-NMR spectra and NICS, superaromaticity is predicted for a dication of the regular quadrilateral tetraphthalocyanine. According to DFT band gap calculations, two-dimensional zinc(II) polyphthalocyanine is predicted to be a narrow-gap semiconductor.