Abstract
13C NMR chemical shifts of Sc 3N@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.
Original language | English |
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Pages (from-to) | S199-S201 |
Journal | Magnetic Resonance in Chemistry |
Volume | 42 |
Issue number | SPL.ISS.1 |
DOIs | |
Publication status | Published - 2004 Oct |
All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Materials Science(all)