C(6)0 TOPOLOGICAL ISOMERS - OTHER CARBON ALLOTROPES

Authors
DOBROWOLSKI JC MAZUREK AP
Citation
Jc. Dobrowolski et Ap. Mazurek, C(6)0 TOPOLOGICAL ISOMERS - OTHER CARBON ALLOTROPES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(27), 1998, pp. 5260-5262
Citations number
53
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
102
Issue
27
Year of publication
1998
Pages
5260 - 5262
Database
ISI
SICI code
1089-5639(1998)102:27<5260:CTI-OC>2.0.ZU;2-R
Abstract
The structure and stability of nonlinear carbyne carbon clusters was e stimated on the basis of ab initio quantum mechanical calculations. Th e catenane (catecarbynes), cyclic (cycarbynes), and knotted (knocarbyn es) structures of closed polycarbon chains containing 60 carbon atoms are described. Comparison of the calculated C-13 NMR spectra with that of C-60 fullerene provides a basis for experimental identification of C-60 topological isomers in the mixture.