13C NMR fingerprint characterizes long time-scale structure of Sc3N@C80 endohedral fullerene.
(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.
Heine
Thomas
T
Institut für Physikalische Chemie und Electrochemie, TU Dresden, D-01062 Dresden, Germany. thomas.heine@chemie.tu-dresden.de
Vietze
Knut
K
Seifert
Gotthard
G