Auride ion interaction with borane: A theoretical study of AuBH3

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Abstract

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
Volume788
DOIs
Publication statusPublished - 2022 Feb 16

Keywords

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

ASJC Scopus subject areas

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

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