A computational NICS and 13C NMR characterization of the polyfluorofullerenes C60Fn (n = 18, 20, 24, 36 and 48)
作者： Reza Ghafouri , Maryam Anafcheh
DOI: 10.1016/J.JFLUCHEM.2012.10.006
关键词: Carbon 、 Chemical shift 、 Computational chemistry 、 Characterization (materials science) 、 Group (periodic table) 、 Crystallography 、 Carbon-13 NMR 、 Curvature 、 Isotropy 、 Chemistry 、 Fullerene
摘要: Abstract A density functional study has been performed to investigate electronic and magnetic properties of polyfluorofullerenes C60Fn (n = 18, 20, 24, 36, 48) based on NMR parameters NICS indices. few picks appear in the 13C pattern each polyfluorofullerene which show electrostatic environments carbon nuclei are divided into a layers related three local structures around C atoms. Since, hexagons pentagons zone fluorinated atoms puckered, range isotropic chemical shifts (δiso) group caused by different curvatures at corresponding sites. According calculated spherical excesses Φi, strongly sensitive curvature sites fullerene cage, so slightly difference Φi leads change their δiso values. Moreover, examined inside compounds indicating that independent type values negative middle cage except for C60F24 C60F48. The predicted may be also useful identification through endohedral 3He shifts.
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