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

Research output: Contribution to journalLetterpeer-review

1 Scopus citations

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.

Original languageEnglish
Pages (from-to)2432-2434
Number of pages3
JournalRussian Journal of General Chemistry
Volume88
Issue number11
DOIs
StatePublished - 1 Nov 2018

Scopus subject areas

  • Chemistry(all)

Keywords

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

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