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STRUCTURAL ISOMERS AND VIBRATIONAL SPECTRUM OF TETRAFLUOROSUBSTITUTED ZINC PHTHALOCYANINE

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Abstract

Structural parameters and relative Gibbs free energies are calculated by density functional theory methods for four tetrafluoro derivatives of zinc(II) phthalocyanine with substituents in non-peripheral positions. It is established that the least symmetrical isomer exhibits the highest thermodynamic stability under standard conditions. It is shown that the experimental IR spectrum of the studied compound contains contributions from the IR spectra of the corresponding isomers; a theoretical approach for the spectrum simulation is proposed.

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Funding

This work was funded by the Russian Science Foundation (project No. 21-73-00276). The calculations were performed using resources of the Siberian Supercomputing Centre of SB RAS.

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Authors and Affiliations

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

    A. S. Nizovtsev

  2. Novosibirsk State University, Novosibirsk, Russia

    A. S. Nizovtsev

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  1. A. S. Nizovtsev
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Correspondence to A. S. Nizovtsev.

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Russian Text © The Author(s), 2022, published in Zhurnal Strukturnoi Khimii, 2022, Vol. 63, No. 9, 98382.https://doi.org/10.26902/JSC_id98382

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Nizovtsev, A.S. STRUCTURAL ISOMERS AND VIBRATIONAL SPECTRUM OF TETRAFLUOROSUBSTITUTED ZINC PHTHALOCYANINE. J Struct Chem 63, 1491–1495 (2022). https://doi.org/10.1134/S0022476622090104

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