Auride ion interaction with borane: A theoretical study of AuBH3

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Using ab initio calculations in combination with the quantum theory of atoms in molecules (QTAIM) we investigate the molecular complex between the auride ion and borane. QTAIM indicates that about 1/3 of the negative charge of Au is transferred to borane to establish a shared interaction mainly covalent in character. The replacement of BH3 by BF3 decreases the interaction strength. A similar trend is observed in the isoelectronic complexes with mercury which are stabilized by much weaker interactions. The interaction of AuBH3 with alkali metal ions (Li+ to Cs+) yields neutral complexes which are stabilized by electrostatic effects.

Original languageEnglish
Article number139288
JournalChemical Physics Letters
Publication statusPublished - 2022 Feb 16


  • Ab initio calculations
  • Auride ion
  • Borane
  • Donor–acceptor complexes

ASJC Scopus subject areas

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


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