Planar pentacoordinate zinc group
elements, (M = Zn, Cd, Hg) were
computationally found to be at a global minimum in Li5M+ clusters. The stability of these clusters is due to the presence
of multicentric bonds. The central element (Zn, Cd, Hg) in each cluster
features a negative oxidation state owing to the in-plane electron
donation by the Li5
+ framework. A similar global
minimum planar pentacoordinate structure is found in Na5Zn+ and Na5Cd+ clusters.
Lewis basic character of alkali metals forming donor – acceptor complexes is a very rare phenomenon. No Lewis adduct with alkalide as the Lewis basic centre has ever been reported....
Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu5Al2+ and Cu5Ga2+ clusters are global minima in their singlet ground states. These clusters are thermodynamically and kinetically very stable. Detailed electronic structure analyses reveal the presence of σ-aromaticity which is the driving force for the stability of the planar form.
Attachment of one electron to 1,2‐diBeX‐benzene and 1,2‐diZnX‐benzene derivatives leads to the formation of stronger BeBe and ZnZn interaction compared to the neutral one. This is reflected in the dramatic shortening of the BeBe and ZnZn distance. The formation of these 2‐center‐1‐electron bonds have also been confirmed by topological survey of electron density using quantum theory of atoms in molecules and electron localization function. The formation of these bonds is expected to render stability to these radical anions. These radical anions are stable toward electron detachment and computed bond dissociation energy values are also significant.
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