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$π$ $π$ -Electron delocalization and electronic transitions in oligomeric and polymeric phthalocyanine zinc(II) complexes. Part 1: Linear oligo- and one-dimensional polyphthalocyanines

Sergei G. Makarov

G.A. Razuvaev Institute of Organometallic Chemistry of RAS, Tropinin str. 49, 603950 Nizhniy Novgorod, Russia

E-mail Address: makarsg@mail.ru

Corresponding author, tel.: +7 831-4627370.

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Günter Schnurpfeil

Universität Bremen, Institut für Angewandte und Physikalische Chemie, P.O. Box 330440, 28334 Bremen, Germany

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Sergey Yu. Ketkov

G.A. Razuvaev Institute of Organometallic Chemistry of RAS, Tropinin str. 49, 603950 Nizhniy Novgorod, Russia

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, and

Dieter Wöhrle

Universität Bremen, Institut für Angewandte und Physikalische Chemie, P.O. Box 330440, 28334 Bremen, Germany

E-mail Address: woehrle@uni-bremen.de

Corresponding author, tel.: +49 421-63135.

SPP full member in good standing.

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https://doi.org/10.1142/S1088424619501748Cited by:3 (Source: Crossref)

Abstract

In this Part 1 of our two part study, 1D-linear oligomeric phthalocyanine zinc(II) with fully annulated (fused) phthalocyanine macrocycles are described. By semi-empirical and DFT computational methods the UV-vis and near infrared spectra, including energy gaps, are thoroughly evaluated. The long-wavelength Q band of the oligophthalocyanines is compared with the long wavelength absorption band of analogous oligoacenes consisting of annulated benzene rings. In addition, graphene nanoribbons are considered. The aromaticity is especially interesting when considering Clar’s rule. Therefore it is the aim to get information about the extent of $π$ $π$ -electron delocalization in linear or semi-linear systems. Finally, the results of linear oligophthalocyanines are extrapolated to estimate the energy gap of 1D linear polyphthalocyanine by DFT, and the result is compared to the DFT calculation of the periodic structure with a plane-wave basis set. Part 2 will describe non-linear oligo- and two-dimensional polyphthalocyanines.

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