2024
DOI: 10.1002/chem.202403790
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H©Li4Au4: Planar Tetracoordinate Hydrogen in an Electrostatic Interaction Dominated Superhalogen Anion

Bo Jin,
Ying‐Jin Wang

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 D4h symmetric H©Li4Au4− cluster containing a planar tetracoordinate hydrogen (ptH) center. Both density functional theory (DFT) and ab initio calculations revealed that designed H©Li4Au4− is a real global minimum. Meanwhile, it also … Show more

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