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A STUDY OF LUMINESCENCE EXCITATION OF POLYMERIC EUROPIUM(III) METHACRYLATE: CASSCF/XMCQDPT2

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Abstract

The lowest singlet and triplet levels of europium(III) methacrylate Eu(Macr)3, including geometry optimization in different excited states, are calculated with the CASSCF/XMCQDPT2 ab initio method. The experimental and calculated data are used to build energy diagrams of Eu(Macr)3 energy levels, describe the luminescence mechanism in the complex, and to reveal the main channels for the dissipation of the electronic excitation energy. Due to the position of its lower triplet levels, europium methacrylate can be used to prepare novel materials with improved optical properties.

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Funding

This work was financially supported by the Ministry of Education and Science of the Russian Federation (project 16.5904.2017/8.9).

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Authors and Affiliations

  1. Far Eastern Federal University, Vladivostok, Russia

    I. A. Kurbatov & V. I. Vovna

  2. Far Eastern State Technical Fisheries University, Vladivostok, Russia

    I. A. Kurbatov

  3. Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, Vladivostok, Russia

    A. G. Mirochnik, N. V. Petrochenkova & P. A. Zhikhareva

Authors
  1. I. A. Kurbatov
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  2. A. G. Mirochnik
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  3. N. V. Petrochenkova
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  4. P. A. Zhikhareva
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  5. V. I. Vovna
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Correspondence to I. A. Kurbatov.

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Kurbatov, I.A., Mirochnik, A.G., Petrochenkova, N.V. et al. A STUDY OF LUMINESCENCE EXCITATION OF POLYMERIC EUROPIUM(III) METHACRYLATE: CASSCF/XMCQDPT2. J Struct Chem 61, 1195–1202 (2020). https://doi.org/10.1134/S002247662008003X

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  • DOI: https://doi.org/10.1134/S002247662008003X

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