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http://hdl.handle.net/123456789/289Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sathyamurthy, N. | - |
| dc.date.accessioned | 2013-06-14T12:08:53Z | - |
| dc.date.available | 2013-06-14T12:08:53Z | - |
| dc.date.issued | 2011 | - |
| dc.identifier.citation | Chemical Physics Letters, 506 (4-6), pp. 315-320. | en_US |
| dc.identifier.uri | http://www.sciencedirect.com/science/article/pii/S000926141100306X | en_US |
| dc.identifier.uri | http://dx.doi.org/10.1016/j.cplett.2011.03.037 | en_US |
| dc.description | Only IISERM authors are available in the record. | - |
| dc.description.abstract | Theoretical investigation on planar N64- and N42- 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 N6 4- ring is found to be a local minimum and aromatic with planar D6h symmetry. The N6 2- ring exhibits conflicting aromaticity like AlN44-. Both the N64- and N42- rings can be stabilized in presence of suitable counter cations and systems like N 6Ca2 and N4Li2 can trap molecular hydrogen. | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier B.V. | en_US |
| dc.subject | AlN | en_US |
| dc.subject | Aromaticities | en_US |
| dc.subject | Counter cations | en_US |
| dc.subject | Induced magnetic fields | en_US |
| dc.title | Aromaticity and hydrogen storage capability of planar N6 4-and N4 2 rings. | en_US |
| dc.type | Article | en_US |
| Appears in Collections: | Research Articles | |
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|---|---|---|---|---|
| Need to add pdf.odt | 8.63 kB | OpenDocument Text | View/Open |
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