Chattaraj, P. K. ; Giri, S. (2008) Variation in aromaticity and bonding patterns in a reaction cycle involving Be32- and Mg32- dianions Journal of Molecular Structure (Theochem), 865 (1-3). pp. 53-56. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.theochem.2008.06.030
Abstract
Changes in the bonding, aromaticity and reactivity behavior associated with the following reaction cycle including all the intermediate steps are studied at the B3LYP/6-311+G(d) level of theory: Various sandwich-like complexes studied here may be synthesized and used for different purposes such as catalysis and molecular electronics.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Aromaticity; Metal Clusters; Conceptual DFT; NICS |
| ID Code: | 84423 |
| Deposited On: | 25 Feb 2012 11:57 |
| Last Modified: | 25 Feb 2012 11:57 |
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