Abstract
In this study, we report the development of a program tool for 1H- and 13C-NMR peak prediction of C60Rn(n=0-30) compounds. This tool is able to count up the NMR peak and its intensity for any multi-adduct C60 fullerene in the case where addend is bonding on one of the 30 hex-hex double bonds of fullerene and its monoadduct has C2 or C2v symmetry. The model is in good agreement with the experimental data for bis-adduct methano[60]fullerene. Using this tool, an exhaustive list of peak counts and intensities for all possible multi-adducts was calculated under the restrictive condition that any two addends cannot be in the range of cis-1. The NMR patterns were investigated for each adduct number using simple proportions of the calculated intensities.
