When, Where and Why Boron Prefers Boron to Nitrogen

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Boron is the archetypal Lewis acid, and therefore it is only natural that it prefers to bind nitrogen, its usual Lewis base counterpart. To challenge this assumption, we present a computationally designed bicyclopentane molecule akin to [1.1.1]propellane, but with pyramidal B and N inner atoms bonded by an “inverted” dative bond. Unexpectedly, the dimer of this system prefers to interact via an atypical boron-boron bond over the supposedly obvious boron-nitrogen bond. A molecular orbital analysis shows that the boron in this peculiar entity acts both as an electron donor and an electron acceptor, making the dimerization an amphoteric-amphoteric interaction process.

Original languageEnglish
Article numbere202300875
Issue number4
StatePublished - 16 Feb 2024


  • Boron
  • Charge transfer
  • Lewis acid-base
  • Non-covalent interaction
  • Propellane

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry


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