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Study of the structures and photophysical properties of 1,3-diaza-5-phosphacyclohexanes using density functional theory and optical spectroscopy

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Abstract

The steric and electronic structures of 1,3-diaza-5-phoaphacyclohexane with the pyridyl substituent at the phosphorus atom and a series of model 1,3-diaza-5-phosphacyclohexanes (potential ligands for the synthesis of luminescent transition metal complexes) were studied using IR and UV spectroscopy combined with quantum chemical calculations. Relationships between the electronic structures, spectral characteristics, and donor—acceptor properties of the substituents were revealed. The relationships can further be used for the target synthesis of complexes with specified optical properties.

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Authors and Affiliations

  1. A. E. Arbuzov Institute of Organic and Physical Chemistry, Federal Scientific Center “Kazan Research Center of the Russian Academy of Sciences”, 8 ul. Akad. Arbuzova, 420088, Kazan, Russian Federation

    T. P. Gerasimova, A. V. Shamsieva, I. D. Strel’nik, S. A. Katsyuba, E. I. Musina, A. A. Karasik & O. G. Sinyashin

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  1. T. P. Gerasimova
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  2. A. V. Shamsieva
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  3. I. D. Strel’nik
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  4. S. A. Katsyuba
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  5. E. I. Musina
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  6. A. A. Karasik
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  7. O. G. Sinyashin
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Corresponding author

Correspondence to T. P. Gerasimova.

Additional information

The authors are grateful to the Assigned Spectral-Analytical Center for Study of Structure, Composition and Properties of Substances and Materials of the Federal Research Center “Kazan Scientific Center of the Russian Academy of Sciences” for kindly presented equipment for performing physicochemical studies.

This work was financially supported by the Russian Science Foundation (Project No. 19-13-00163).

Based on the materials of the International Markovnikov Congress on Organic Chemistry (June 21—28, 2019, Moscow—Kazan, Russia).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 0449–0457, March, 2020.

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Gerasimova, T.P., Shamsieva, A.V., Strel’nik, I.D. et al. Study of the structures and photophysical properties of 1,3-diaza-5-phosphacyclohexanes using density functional theory and optical spectroscopy. Russ Chem Bull 69, 449–457 (2020). https://doi.org/10.1007/s11172-020-2783-x

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  • DOI: https://doi.org/10.1007/s11172-020-2783-x

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