Inter‐Alkali‐Metal Dative Bond in the MMN3−(M=Alkali Metal) Cluster

Abstract

AbstractAlkali metals are generally Lewis acids. On the contrary, Lewis basic character of alkali metals forming donor – acceptor complexes is a very rare phenomenon. In this contribution, I have theoretically designed an anionic cluster MMN3−(M=alkali metals) on the basis of experimentally known reagent, alkali salt of azide ion MN3, which shows unprecedented M:−→M donor‐acceptor interaction. To the best of author's knowledge, the characterization of such donor‐acceptor interaction among alkali metals is unprecedented. Formation of the 2c–2e donor‐acceptor bonds have been confirmed by quantum theory of atoms in molecules and electron localization function analyses. The calculated bond dissociation energies are significant suggesting their possible spectroscopic identification.