Boron-nitrogen analogues of cyclo[18]carbon

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Abstract

An explorative quantum chemical study of the boron-nitrogen (BN) analogues of cyclo[18]carbon (C18) is performed. The molecular geometries of nineteen BN analogues were optimized and their relative stability, normal modes of vibration, frontier orbitals, and the topology of the electronic charge densities were analyzed. The geometry predicted for the inorganic analogue B9N9 is a nearly-perfect nonagon with nine NBN edges and a HOMO–LUMO gap significantly larger (9.04 vs 5.71 eV) than that of C18. Thus the higher kinetic stability expected for B9N9 makes it an interesting synthetic target.

Original languageEnglish
Article number136860
JournalChemical Physics Letters
Volume738
DOIs
Publication statusPublished - 2020 Jan

Keywords

  • BN bonding
  • DFT
  • Nanocarbons
  • Polyynes
  • Ring molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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