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Russian Journal of General Chemistry

, Volume 88, Issue 11, pp 2432–2434 | Cite as

Structure of the (O@Nb6O18)8– and (O@Ta6O18)8– Clusters: A Quantum-Chemical Study

  • M. V. Makarova
  • S. G. Semenov
  • M. E. Bedrina
  • A. V. Titov
Letters to the Editor
  • 4 Downloads

Abstract

The symmetry (Oh) and internuclear distances in (O@Nb6O18)8–/aq, (O@Ta6O18)8–/aq, O@Nb6O18(Na/K)8, and O@Ta6O18(Na/K)8 clusters were determined by DFT PBE0 calculations. The models of a multicharged cluster in a polarizable aqueous medium and a cluster stabilized by the Na+ and K+ cations provide the agreement of calculations for the hexaniobate and hexatantalate octaanions wuth X-ray diffraction data.

Keywords

hexaniobate octaanion hexatantalate octaanion DFT calculations C-PCM polarizable continuum model 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • M. V. Makarova
    • 1
  • S. G. Semenov
    • 1
  • M. E. Bedrina
    • 2
  • A. V. Titov
    • 1
  1. 1.Konstantinov Petersburg Institute of Nuclear Physics“Kurchatov Institute” National Research CenterGatchinaRussia
  2. 2.St. Petersburg State UniversitySt. PetersburgRussia

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