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Optical Spectrum of Tetrafluorosubstituted Zinc Phthalocyanine

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Abstract

Electronic structures of four tetrafluoro derivatives of zinc(II) phthalocyanine with substituents at non-peripheral positions as well as their valence electronically excited singlet states are calculated by density functional theory methods. For the structural isomers under study intense electronic transitions to which characteristic Q and B absorption bands correspond are analyzed. The UV-Vis absorption spectrum of the considered compound is modeled using the calculated data for the relative thermodynamic stability of the isomers.

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Funding

The work was supported by the Russian Science Foundation (grant No. 21-73-00276).

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  1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    A. S. Nizovtsev

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 7, 112979.https://doi.org/10.26902/JSC_id112979

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Nizovtsev, A.S. Optical Spectrum of Tetrafluorosubstituted Zinc Phthalocyanine. J Struct Chem 64, 1228–1236 (2023). https://doi.org/10.1134/S0022476623070077

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