title: Local aromaticity of pristine and fluorinated carbon nanotubes.
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.
authors.affiliation: Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, E-17071 Girona, Spain.
authors.forename: Sílvia
authors.initials: S
authors.lastname: Osuna
authors.forename: Miquel
authors.initials: M
authors.lastname: Torrent-Sucarrat
authors.forename: Christopher P
authors.initials: CP
authors.lastname: Ewels
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà
authors.forename: Paul
authors.initials: P
authors.lastname: Geerlings
authors.forename: Gregory
authors.initials: G
authors.lastname: Van Lier