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

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Abstract
13C NMR chemical shifts of Sc3N@C80 were computed using quantum Born–Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C3 static gas-phase optimized structure fail to reproduce the two-line experimental spectrum, long-time molecular dynamics simulations quantitatively reproduce the experiment. Copyright © 2004 John Wiley & Sons, Ltd.