Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes
Authors: Osuna, Sílvia; Torrent-Sucarrat, Miquel; Ewels, Christopher P.; Solà, Miquel; Geerlings, Paul; Van Lier, Gregory
Source: Journal of Nanoscience and Nanotechnology, Volume 9, Number 10, October 2009 , pp. 6078-6083(6)
Publisher: American Scientific Publishers
Abstract: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 C4F addition pattern for fluorinated carbon nanotubes.
Document Type: Research Article
Publication date: 2009-10-01
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