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Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions

Authors

  • Bess Vlaisavljevich,

    1. Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455 (USA)
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    • These authors contributed equally to this work.

  • Dr. Pere Miró,

    1. Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455 (USA)
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    • These authors contributed equally to this work.

  • Dr. Dongxia Ma,

    1. Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455 (USA)
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  • Dr. Ginger E. Sigmon,

    1. Department of Civil and Environmental Engineering and Earth Sciences, and Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, 46556 (USA)
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  • Prof. Dr. Peter C. Burns,

    Corresponding author
    1. Department of Civil and Environmental Engineering and Earth Sciences, and Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, 46556 (USA)
    • Department of Civil and Environmental Engineering and Earth Sciences, and Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, 46556 (USA)
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  • Prof. Dr. Christopher J. Cramer,

    1. Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455 (USA)
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  • Prof. Dr. Laura Gagliardi

    Corresponding author
    1. Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455 (USA)
    • Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455 (USA)
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Abstract

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Cation–cation interaction: A new 2 D sheet structure containing a side-on cation–cation interaction (CCI) has been synthesized and characterized (see figure). Unprecedentedly, no chelating ligands between the cations are present. The nature of the side-on interaction and ligand effects has been explored by using a variety of quantum chemical methods. The spin–orbit-coupled ground state mixes singlet, triplet, and quintet-pure spin states.

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