Duley, Soma ; Giri, Santanab ; Sathyamurthy, Narayanasami ; Islas, Rafael ; Merino, Gabriel ; Chattaraj, Pratim Kumar (2011) Aromaticity and hydrogen storage capability of planar N64− and N62− rings Chemical Physics Letters, 506 (4-6). pp. 315-320. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.cplett.2011.03.037
Abstract
Theoretical investigation on planar N64− and N62− rings has been performed. The aromaticity of the rings has been analyzed through their nucleus independent chemical shift (NICS) values as well as the σ- and π-contribution of the Z-component of the induced magnetic field. Counter to a previously reported result [Chem. Phys. Lett. 432 (2006) 331], the N64− ring is found to be a local minimum and aromatic with planar D6h symmetry. The N64− ring exhibits conflicting aromaticity like Al44−. Both the N64− and N62− rings can be stabilized in presence of suitable counter cations and systems like N6Ca2 and N4Li2 can trap molecular hydrogen.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 43953 |
| Deposited On: | 17 Jun 2011 14:25 |
| Last Modified: | 04 Jul 2012 04:37 |
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