π-Electron delocalization and electronic transitions in oligomeric and polymeric phthalocyanine zinc(II) complexes. Part 2. Non-linear oligo- and two-dimensional polyphthalocyanines
| Autor: | Sergei G. Makarov, Günter Schnurpfeil, Sergey Yu. Ketkov, Dieter Wöhrle |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Journal of Porphyrins and Phthalocyanines. 25:236-246 |
| ISSN: | 1099-1409 1088-4246 |
| DOI: | 10.1142/s108842462150019x |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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