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OLi4H3-: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality
Bo Jin1, Miao Yan1, Lin-Yan Feng1
1Department of Chemistry, Xinzhou Normal University, 1 East Dunqi Street, Xinzhou, Shanxi 034000, China.
The Journal of Chemical Physics
|July 9, 2025
Summary
Researchers discovered OLi4H3-, a novel cluster with a planar tetracoordinate oxygen atom. This cluster exhibits unique structural fluxionality due to rotating ligands, presenting a new avenue in molecular rotor research.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Molecular rotors are crucial for nanoscale devices.
- Previous research focused on carbon and boron-based rotors.
- Structural fluxionality in molecular systems is driven by delocalized bonding.
Purpose of the Study:
- To introduce a new molecular cluster, OLi4H3-, featuring a planar tetracoordinate oxygen (ptO) atom.
- To investigate the unique fluxional behavior and structural dynamics of this novel cluster.
- To explore the potential of OLi4H3- as a superhalogen mono-anion.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Dynamic simulations to observe structural fluxionality.
- Analysis of electronic structure and bonding characteristics.
Main Results:
- The OLi4H3- cluster exhibits significant structural fluxionality at room temperature, with ligands rotating around the central ptO atom.
- Rotational fluxionality is attributed to strong Li-O electrostatic interactions and delocalized Li-H covalent bonds.
- OLi4H3- is identified as the first superhalogen mono-anion with a ptO center, possessing a high vertical detachment energy of 4.25 eV.
Conclusions:
- OLi4H3- represents a new class of molecular rotors with unprecedented fluxional behavior.
- The cluster's stability and unique electronic properties make it a promising candidate for experimental characterization.
- This discovery opens new possibilities for designing advanced functional nanomaterials.
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