title: Reactivity, selectivity, and aromaticity of Be3(2-) and its complexes.
abstract: 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.
authors.affiliation: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India.
authors.forename: Debesh Ranjan
authors.initials: DR
authors.lastname: Roy
authors.forename: Pratim Kumar
authors.initials: PK
authors.lastname: Chattaraj