Communication

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

  1. Bess Vlaisavljevich1,†,
  2. Dr. Pere Miró1,†,
  3. Dr. Dongxia Ma1,
  4. Dr. Ginger E. Sigmon2,
  5. Prof. Dr. Peter C. Burns2,*,
  6. Prof. Dr. Christopher J. Cramer1,
  7. Prof. Dr. Laura Gagliardi1,*

Article first published online: 30 JAN 2013

DOI: 10.1002/chem.201204149

Issue

Chemistry - A European Journal

Chemistry - A European Journal

Volume 19, Issue 9, pages 2937–2941, February 25, 2013

Additional Information

How to Cite

Vlaisavljevich, B., Miró, P., Ma, D., Sigmon, G. E., Burns, P. C., Cramer, C. J. and Gagliardi, L. (2013), Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions. Chem. Eur. J., 19: 2937–2941. doi: 10.1002/chem.201204149

Author Information

  1. 1

    Department of Chemistry, Supercomputing Institute and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, 55455 (USA)

  2. 2

    Department of Civil and Environmental Engineering and Earth Sciences, and Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, 46556 (USA)

  1. †

    These authors contributed equally to this work.

*Department of Civil and Environmental Engineering and Earth Sciences, and Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, 46556 (USA)

  1. †

    These authors contributed equally to this work.

Publication History

  1. Issue published online: 14 FEB 2013
  2. Article first published online: 30 JAN 2013
  3. Manuscript Received: 20 NOV 2012

Funded by

  • Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S., Department of Energy. Grant Number: DE-FG02–07ER15880
  • U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry Program. Grant Number: DESC002183
  • Materials Science of Actinides Center, an Energy Frontiers Research Center funded by the Office of Science, U.S. Department of Energy. Grant Number: DE-SC0001089
  • MRSEC. Grant Number: DMR-0819885
  • National Science Foundation. Grant Number: CHE-0952054

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Keywords:

  • actinides;
  • cations;
  • density functional calculations;
  • neptunium
Thumbnail image of graphical abstract

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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