Roy, Debesh Ranjan ; Chattaraj, Pratim Kumar (2008) Reactivity, selectivity, and aromaticity of Be2-3 and its complexes Journal of Physical Chemistry A, 112 (7). pp. 1612-1621. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp710820c
Related URL: http://dx.doi.org/10.1021/jp710820c
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 (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 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 (Δ) descriptors to examine its applicability in the field of molecular electronics.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 6234 |
| Deposited On: | 20 Oct 2010 11:30 |
| Last Modified: | 07 Feb 2011 04:41 |
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