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Ab Initio Study of Energy Transfer Pathways in Dinuclear Lanthanide Complex of Europium(III) and Terbium(III) Ions

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    Ab Initio Study of Energy Transfer Pathways in Dinuclear Lanthanide Complex of Europium(III) and Terbium(III) Ions
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    † Physical and Colloid Chemistry Department, Kazan National Research Technological University, 420015 Kazan, Russia
    ‡ Photochemistry Center, Russian Academy of Sciences, 119421 Moscow, Russia
    § Department of Condensed Matter Physics, Moscow Engineering Physics Institute, National Research Nuclear University, 115409 Moscow, Russia
    ∥ Kazan E. K. Zavoisky Physical-Technical Institute, Russian Academy of Sciences, 420029 Kazan, Russia
    *E-mail: [email protected]. Phone: +7 843 231 41 77.
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 47, 11244–11252
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp509492e
    Published November 17, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    An ab initio XMCQDPT2/CASSCF study of energy transfer processes in the dinuclear lanthanide complex [(Acac)3Eu(μ-Bpym)Tb(Acac)3] (Acac is acetylacetonate, and Bpym is 2,2′-bipyrimidine) and a corresponding computational procedure are presented. Because ligands in lanthanide complexes weakly interact with each other, the large dinuclear complex bearing seven organic ligands is divided into fragments that reproduce the electrostatic effects of the ions on the electronic and geometrical structure of the ligands. The multireference XMCQDPT2/CASSCF approach is directly applied to these relatively small fragments with reasonable computational cost. The calculated energies of the singlet and triplet excited states agree well with the experiment. Based on the calculated energies, the energy level diagrams of the complex are constructed and intramolecular energy transfer channels are determined.

    Copyright © 2014 American Chemical Society

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    Supporting Information

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    The differences in internuclear distances in optimized ground- and triplet-state structures of Eu(Acac)3Bpym and [(H2O)3Cl3Eu(μ-Bpym)Tb(H2O)3Cl3] complexes. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cited By

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    This article is cited by 30 publications.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 47, 11244–11252
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp509492e
    Published November 17, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

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