Density Functional Theory Study of Ultrashort Metal--Metal Distance in
Diberyllium Complexes Bearing Carbene Ligands
Abstract
Diberyllium complexes with an ultrashort metal–metal distance (USMMD,
dM–M < 1.900 Å) are fascinating for
the nature of the valence electronic structure of beryllium. In this
paper a family of diberyllium complexes, in which
Be2H3+ was coordinated
by N-heterocyclic carbenes or mesoionic carbenes, were studied
using density functional theory which generated an ultrashort Be–Be
distance of 1.754–1.779 Å. Based on bonding nature and electronic
structure studies, the ultrashort Be–Be distance was attributed to
multiple bonding orbitals and directly orbital overlapping between the
two beryllium atoms. These diberyllium complexes exhibited great
stability with large HOMO-LUMO gaps and high dissociation energies, and
were potential targets in future experiments.