Khatua, Snehadrinarayan ; Roy, Debesh R. ; Bultinck, Patrick ; Bhattacharjee, Manish ; Chattaraj, Pratim K. (2008) Aromaticity in cyclic alkali clusters PCCP: Physical Chemistry Chemical Physics, 10 (18). pp. 2461-2474. ISSN 1463-9076
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Official URL: http://pubs.rsc.org/en/content/articlelanding/2008...
Related URL: http://dx.doi.org/10.1039/B718176K
Abstract
Density functional calculations on a hexagonal 1D sodium cluster and a 2D potassium cluster show that the M (M = Na, K) rings in the chain present in 3D [NaMoOL(HO)] (1) and 2D [KMoOL(HO)] (2) are aromatic in character according to the nucleus independent chemical shift (NICS) and multicenter bond indices (MCI) values. The NICS values at the center of the Na rings and at the cage center of the K rings are comparable to the corresponding values of their polyacene analogues in most cases. The stability and reactivity patterns of the M6 rings also follow a similar trend as their organic analogues.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 84422 |
| Deposited On: | 25 Feb 2012 11:57 |
| Last Modified: | 25 Feb 2012 11:57 |
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