Abstract
The structure, stability, and theoretical 13C- NMR spectra of nonlinear C60 carbon clusters of the carbyne type have been estimated by ab initio calculations. 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 C60 carbyne prime knots belong to the following symmetry point groups: D30h for cycle, D3 for trefoil, C1 for figure eight (but S4 for the C64 figure eight), C2 for cinquefoil and the other five-crossing knot, and C1 for six crossing knots. Knot symmetry and the calculated 13C-NMR qualitative spectra provide the basis for experimental identification of the knotted carbyne structures. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1009–1015, 1998
Published Version
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