OLi4H3-: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality
The recently reported series of molecular rotors containing planar hypercoordinate carbons is fascinating; their structural fluxionality is driven by multicenter delocalized bonds, similar to boron-based nano-rotors. Herein, we introduce a new cluster with unique fluxional behavior, OLi4H3-, contain...
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| Published in | The Journal of chemical physics Vol. 163; no. 2 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
14.07.2025
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| Online Access | Get more information |
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| Summary: | The recently reported series of molecular rotors containing planar hypercoordinate carbons is fascinating; their structural fluxionality is driven by multicenter delocalized bonds, similar to boron-based nano-rotors. Herein, we introduce a new cluster with unique fluxional behavior, OLi4H3-, containing a planar tetracoordinate oxygen (ptO) atom. Dynamic simulations show that the ligand Li and H atoms can rotate around the central ptO atom, exhibiting intriguing structural fluxionality even at room temperature. This rotational fluxionality is driven by the dominant electrostatic interaction between Li and O atoms and the supplemented delocalized covalent bonds in peripheral Li-H atoms. By possessing a vertical detachment energy of 4.25 eV, OLi4H3- is the first superhalogen mono-anion with a ptO center. As the global energy minimum, it is expected to be generated and characterized in the photoelectron detachment spectroscopy. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0278854 |