Journal of Physical Chemistry A, Vol.112, No.7, 1612-1621, 2008
Reactivity, selectivity, and aromaticity of Be-3(2-) and its complexes
The stability, reactivity, and aromaticity of the Be-3(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 (eta) and polarizability (alpha), molecular orbital (MO) analysis, and the nucleus-independent chemical shift (NICS). The recently discovered direct Zn-Zn bond is stabilized through the complexation with Be-3(2-), and a new compound [(Be-3)(2)Zn-2](2-) is reported. The chemical nature and selectivity of the Be-3(2-) unit in its bimetallic form are analyzed using the atomic charge (Q(k)) and nucleophilicity excess (Delta omega(-/+)(g)) descriptors to examine its applicability in the field of molecular electronics.