C60 carbyne knots (from 01 to 63): Theoretical NMR spectra
✍ Scribed by Jan Cz. Dobrowolski; Aleksander P. Mazurek
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 299 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The structure, stability, and theoretical 13 C-NMR spectra of nonlinear C carbon clusters of the carbyne type have been estimated by ab initio calculations. 60 Semiempirical AM1 calculations have shown the knot-cycle energy difference to increase with the number of knot crossings and to decrease with the number of atoms constituting the molecule. Some C carbyne prime knots belong to the following symmetry point 60 Ž . groups: D for cycle, D for trefoil, C for figure eight but S for the C figure eight , 30h 3 1 4 6 4 C for cinquefoil and the other five-crossing knot, and C for six crossing knots. Knot 2 1
symmetry and the calculated 13 C-NMR qualitative spectra provide the basis for experimental identification of the knotted carbyne structures.