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http://hdl.handle.net/123456789/289| Title: | Aromaticity and hydrogen storage capability of planar N6 4-and N4 2 rings. |
| Authors: | Sathyamurthy, N. |
| Keywords: | AlN Aromaticities Counter cations Induced magnetic fields |
| Issue Date: | 2011 |
| Publisher: | Elsevier B.V. |
| Citation: | Chemical Physics Letters, 506 (4-6), pp. 315-320. |
| 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. |
| Description: | Only IISERM authors are available in the record. |
| URI: | http://www.sciencedirect.com/science/article/pii/S000926141100306X http://dx.doi.org/10.1016/j.cplett.2011.03.037 |
| Appears in Collections: | Research Articles |
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