In Silico Search for Boron‐Beryllium Dative Bond.

Quantum chemical calculations have been performed to search for the possibility of dative bond formation between two old neighbors, boron and beryllium. The studied compounds have been found to have high bond dissociation energies. The thermodynamics of their formation is also very favorable. Different bonding as well as topological analyses confirm the presence of a dative bond between the two neighbors. Owing to the scarcity of B–Be bonded compounds, this study aims to extend the library of such compounds. [ABSTRACT FROM AUTHOR]