F-bridged Anions of Bromine and Gold: Predictions of Unexpected Behavior

Jarno Linnera, Sergei I. Ivlev, Florian Kraus, Antti J. Karttunen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)
99 Downloads (Pure)

Abstract

The significant similarity between MF3, MF4 , and M2F7 (M = Au, Br) is studied using quantum chemical methods. It is expected that compounds containing Au3F10 anions are likely to be stable. A theoretical background for the ongoing attempts of their synthesis is provided by calculations on the stabilities and molecular structures of various bromine and gold anions with the general composition of MnF3n+1 (n = 1, 2, 3, 4). The anions show unexpected differences and peculiarities in their energetically preferable molecular structures. Different chain-like structures are predicted as the global minima for the hypothetical Au3F10 and Br4F13 anions.

Original languageEnglish
Pages (from-to)284-291
Number of pages8
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Volume645
Issue number3
DOIs
Publication statusPublished - 15 Feb 2019
MoE publication typeA1 Journal article-refereed

Keywords

  • Bromine
  • Density functional calculations
  • Fluorine
  • Gold
  • Thermodynamics
  • MOLECULAR-STRUCTURE
  • CRYSTAL-STRUCTURE
  • COMPLEXES
  • SILVER
  • TRIFLUORIDE
  • TETRAFLUOROBROMATES(III)
  • FLUORIDES
  • DIFFRACTION

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