Three-membered beryllium ring, Be3: not just a hydrogen bond acceptor

Quantum chemical calculations predict that the three-membered beryllium ring, Be3 is not just a hydrogen bond acceptor. It is a bond breaker. Calculations reveal that the global minimum geometry of Be3HX (X = F, Cl, OH, CN) features a linear geometry with complete cleavage of the H–X bond along with...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-08, Vol.25 (31), p.20947-20950
Main Authors: Mazumder, Lakhya J, Guha, Ankur K
Format: Article
Language:English
Subjects:
Beryllium
Chemical bonds
Hydrogen bonds
Mathematical analysis
Quantum chemistry
Trimers
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Summary:Quantum chemical calculations predict that the three-membered beryllium ring, Be3 is not just a hydrogen bond acceptor. It is a bond breaker. Calculations reveal that the global minimum geometry of Be3HX (X = F, Cl, OH, CN) features a linear geometry with complete cleavage of the H–X bond along with linearization of the Be3 unit. The linear geometry is radical stabilized Be trimer, R–Be–Be–Be–R. Thus, the present study clearly reveals that the Be3 ring has more to offer than just showing hydrogen bond accepting ability.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01979a