Comprehensive Analysis of Peak Counts and Peak Proportions in NMR Spectra of C60Rn(n = 0-30)

Tatsuo TOIDA*, Katsumi UCHIDA, Tadahiro ISHII and Hirofumi YAJIMA

Department of Applied Chemistry, Faculty of Science, Tokyo University of Science
Kagurazaka, Shinjuku-ku, Tokyo 162-8601

(Received: October 31, 2005; Accepted for publication: February 6, 2006; Published on Web: August 18, 2006)

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.

Keywords: Fullerene, Multi-adduct, NMR

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