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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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
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Beryllium
Chemical bonds
Hydrogen bonds
Mathematical analysis
Quantum chemistry
Trimers
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Guha, Ankur K
description 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.
doi_str_mv 10.1039/d3cp01979a
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subjects Beryllium
Chemical bonds
Hydrogen bonds
Mathematical analysis
Quantum chemistry
Trimers
title Three-membered beryllium ring, Be3: not just a hydrogen bond acceptor
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