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H©Be4S4-: a superhalogen planar tetracoordinate hydrogen cluster
Amit Das1, Palash J Thakuria1, Kangkan Sarmah1
1Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam, 781001, India. ankurkantiguha@gmail.com.
Dalton Transactions (Cambridge, England : 2003)
|January 19, 2026
Summary
A rare planar tetracoordinate hydrogen atom (ptH) was discovered in the H©Be4S4- cluster. This stable structure exhibits unique multicenter bonding and superhalogen characteristics.
Area of Science:
- Quantum Chemistry
- Materials Science
- Chemical Bonding
Background:
- Planar tetracoordinate hydrogen atoms (ptH) are theoretically rare.
- Previous proposals for ptH structures have been limited.
Purpose of the Study:
- To report the discovery of a stable planar tetracoordinate hydrogen atom (ptH).
- To investigate the bonding and properties of the H©Be4S4- cluster.
Main Methods:
- Computational chemistry methods were employed.
- Global minimum search was performed for the H©Be4S4- cluster.
Main Results:
- A stable planar tetracoordinate hydrogen atom (ptH) was identified in the H©Be4S4- cluster.
- The ptH geometry is stabilized by 5-center, 2-electron (5c-2e) multicenter bonding.
- The H©Be4S4- cluster exhibits superhalogen properties with high vertical detachment energy.
Conclusions:
- The H©Be4S4- cluster represents a novel stable system featuring a planar tetracoordinate hydrogen atom.
- This finding expands the known examples of ptH and highlights unique bonding motifs in inorganic clusters.
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