Bridges and Vertices in Heteroboranes

Stuart A. Macgregor, Alan J. Welch

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Abstract

A number of (hetero)boranes are known in which a main group atom X ‘bridges’ a B—B connectivity in the open face, and in such species X has previously been described as simply a bridge or, alternatively, as a vertex in a larger cluster. In this study we describe an approach to distinguish between these options based on identifying the best fit of the experimental {Bx} cluster fragment with alternate exemplar {Bx} fragments derived from DFT-optimized [BnHn]2− models. In most of the examples studied atom X is found to be better regarded as a vertex, having ‘a ‘verticity’ of ca. 60–65%. Consideration of our results leads to the suggestion that the radial electron contribution from X to the overall skeletal electron count is more significant than the tangential contribution.
Original languageEnglish
Article number190
JournalMolecules
Volume28
Issue number1
Early online date26 Dec 2022
DOIs
Publication statusPublished - Jan 2023

Keywords

  • DFT calculation
  • boron cluster
  • bridge
  • crystal structure
  • heteroborane
  • structure
  • vertex

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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