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13C NMR fingerprint characterizes long time-scale structure of Sc3N@C80 endohedral fullerene

✍ Scribed by Thomas Heine; Knut Vietze; Gotthard Seifert

Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 161 KB
Volume: 42
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1451

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✦ Synopsis

(13)C NMR chemical shifts of Sc(3)N@C(80) were computed using quantum Born-Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C(3) static gas-phase optimized structure fail to reproduce the two-line experimental spectrum, long-time molecular dynamics simulations quantitatively reproduce the experiment.

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