Reactivity, Selectivity, and Aromaticity of Be3 2- and Its Complexes

The stability, reactivity, and aromaticity of the Be3 2- dianion and its bimetallic species are investigated. The aromaticity of these systems is analyzed in the light of the DFT-based reactivity descriptors, namely, hardness (η) and polarizability (α), molecular orbital (MO) analysis, and the nucleus-independent chemical shift (NICS). The recently discovered direct Zn−Zn bond is stabilized through the complexation with Be3 2-, and a new compound [(Be3)2Zn2]2- is reported. The chemical nature and selectivity of the Be3 2- unit in its bimetallic form are analyzed using the atomic charge (Q k ) and nucleophilicity excess (Δ) descriptors to examine its applicability in the field of molecular electronics.