(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 sp
✦ LIBER ✦
13 C NMR Pattern of Sc 3 N@C 68 . Structural Assignment of the First Fullerene with Adjacent Pentagons
✍ Scribed by Reveles, J. Ulises; Heine, Thomas; Köster, Andreas M.
- Book ID
- 121682889
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 316 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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