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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.
|Number of pages||8|
|Journal||Zeitschrift fur Anorganische und Allgemeine Chemie|
|Publication status||Published - 15 Feb 2019|
|MoE publication type||A1 Journal article-refereed|
- Density functional calculations
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