AI Article Synopsis
- Planar hypercoordination, a concept of molecular chemistry, has seen recent interest in incorporating hydrogen, culminating in the discovery of a D symmetric H©LiAu cluster with a planar tetracoordinate hydrogen (ptH) center.
- Advanced computational methods like density functional theory (DFT) and ab initio calculations confirm that this newly designed H©LiAu structure represents a stable global minimum, showcasing robust dynamic stability.
- The stability arises from electrostatic interactions and multicenter covalent bonds, making this ptH cluster a unique superhalogen anion, paving the way for potential experimental synthesis and characterization.
Article Abstract
Planar hypercoordination has intrigued researchers for decades, yet hydrogen remained absent from this category until recently. Despite some advancements, further exploration of the emerging field of planar hypercoordinate hydrogen chemistry is still necessary. Herein, we report a D symmetric H©LiAu cluster containing a planar tetracoordinate hydrogen (ptH) center. Both density functional theory (DFT) and ab initio calculations revealed that designed H©LiAu is a real global minimum. Meanwhile, it also possesses excellent dynamic stability. This stability is dominated by electrostatic interactions, and reinforced by multicenter covalent bonds rather than any aromaticity. Interestingly, it is the first superhalogen anion in the ptH cluster and is expected to experimental synthesis and characterization.
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| http://dx.doi.org/10.1002/chem.202403790 | DOI Listing |
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