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Osuna, S., Torrent-Sucarrat, M., Ewels, C. P., Sola, M., Geerlings, P. & Van Lier, G. (2009) Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes. J. Nanosci. Nanotechnol. 9 6078–6083.
Added by: Laurent Cournède (2016-03-10 21:41:23) |
| Type de référence: Article DOI: 10.1166/jnn.2009.1570 Numéro d'identification (ISBN etc.): 1533-4880 Clé BibTeX: Osuna2009 Voir tous les détails bibliographiques  |
Catégories: PMN Mots-clés: Aromaticity, criterion, delocalization, density, fluorination, Fullerenes, hydrocarbons, independent chemical-shifts, index, molecules, nics, Nucleus Independent Chemical Shifts, rings, single-walled carbon nanotubes Créateurs: Ewels, Geerlings, Osuna, Sola, Torrent-Sucarrat, Van Lier Collection: J. Nanosci. Nanotechnol. |
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We examine the use of nucleus independent chemical shifts (NICS) as a tool for analysis of pristine and fluorinated finite-length carbon nanotubes. The introduction of both variable molecule length and different nanotube curvatures introduces additional subtleties to NICS analysis not present in analysis of more conventional 2D molecules. Notably the precise length of tube segment considered can strongly influence calculated NICS values. We provide specific examples using (6,6) and (7, 7) nanotube segments under fluorination. Although care should be taken when comparing systems of different length or curvature, important chemical information can still be retrieved from the local aromaticity patterns. In particular, local aromaticity is observed to play a relevant role in the orientation towards the ideal C(4)F addition pattern for fluorinated carbon nanotubes.
Added by: Laurent Cournède |