Quantum-Chemical Modeling of B32 Complexes with Nitrogen: Endo or Exo? View Full Text


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Article Info

DATE

2018-07

AUTHORS

A. G. Starikov, R. M. Minyaev, A. A. Starikova, V. I. Minkin

ABSTRACT

Computational modeling of borospherene B32 complexes with nitrogen has been performed by the density functional theory method (DFT UB3LYP*/6-311+G(d)). The geometry of isomers of these complexes with a different starting orientation of N has been found, their relative energies have been calculated, and the spin density distribution has been studied. Computation results predict that the structures with a nitrogen atom or ion built into the boron cage are more favorable than the endohedral isomers. More... »

PAGES

902-905

References to SciGraph publications

  • 1985-11. C60: Buckminsterfullerene in NATURE
  • 2014-07-13. Observation of an all-boron fullerene in NATURE CHEMISTRY
  • 2006-01. Quantum chemical calculations of N@Cn endofullerenes (n ≤ 60) in RUSSIAN CHEMICAL BULLETIN
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1134/s0036023618070215

    DOI

    http://dx.doi.org/10.1134/s0036023618070215

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