Reactivity, selectivity, and aromaticity of Be3(2-) and its complexes.
The stability, reactivity, and aromaticity of the Be32- 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 Be32-, and a new compound [(Be3)2Zn2]2- is reported. The chemical nature and selectivity of the Be32- unit in its bimetallic form are analyzed using the atomic charge (Qk) and nucleophilicity excess (Deltaomega++g) descriptors to examine its applicability in the field of molecular electronics.
Roy
Debesh Ranjan
DR
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India.
Chattaraj
Pratim Kumar
PK