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| Title: | Is Al2Cl6 Aromatic? Cautions in Superficial NICS Interpretation |
| Authors: | Torres, J.J.
Islas, R.
Osorio, E.
Harrison, J.G. |
| Issue Date: | 4-Jul-2013 |
| Publisher: | AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA |
| Citation: | JOURNAL OF PHYSICAL CHEMISTRY A Volume: 117 Issue: 26 Pages: 5529-5533 DOI: 10.1021/jp403465f |
| Abstract: | In this article, we employed the induced magnetic field method to show that the Al2X6 (X = F, Cl, Br, I) clusters cannot be classified as aromatic systems. Interestingly, even nucleus independent chemical shift (NICS) reveals the same conclusion when analyzed in greater detail, showing that a superficial analysis of this index can easily lead to incorrect interpretations. In view of the fact that the NICS index is extensively used by computational and theoretically oriented experimental chemists, this is an important warning against superficial analyses, as it can lead to erroneous chemical interpretation. |
| Description: | Osorio, E (Osorio, Edison). Univ Talca, Ctr Bioinformat & Simulac Mol, Talca, Chile[ 3 ] |
| URI: | http://dspace.utalca.cl/handle/1950/9398 |
| ISSN: | 1089-5639 |
| Appears in Collections: | Artículos en publicaciones ISI - Universidad de Talca
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