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

ABSTRACT

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.