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C 60 carbyne knots (from 0 1 to 6 3 ): Theoretical NMR spectra
Author(s) -
Dobrowolski Jan Cz.,
Mazurek Aleksander P.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<1009::aid-qua47>3.0.co;2-y
Subject(s) - carbyne , knot (papermaking) , chemistry , spectral line , computational chemistry , ab initio , carbon 13 nmr , crystallography , physics , stereochemistry , quantum mechanics , organic chemistry , materials science , carbene , composite material , catalysis
The structure, stability, and theoretical 13 C‐ NMR spectra of nonlinear C 60 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 C 60 carbyne prime knots belong to the following symmetry point groups: D 30 h for cycle, D 3 for trefoil, C 1 for figure eight (but S 4 for the C 64 figure eight), C 2 for cinquefoil and the other five‐crossing knot, and C 1 for six crossing knots. Knot symmetry and the calculated 13 C‐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