Quantum chemical calculations were carried out to establish the
half-sandwich structural behaviour between heavier group-14 elements
(Si-Pb) and neutral Be3 ring. The proposed complexes are found to be
global minima on the potential energy surface. Quantum chemical
investigation revealed that the complexes found possess high bond
dissociation energy and also favorable thermodynamics of their
formation. The complexes were also found to possess significant aromatic
behaviour. In addition, the half-sandwich complexes were found to
possess promising chemical properties to be useful for potential H2
storage material under reversible conditions.
Viability of half‐sandwich complex of heavier group‐14 elements (
SiPb
) with neutral Be
3
ring and its potential application as
H
2
storage material