AM1 COMPUTED THERMAL EFFECTS WITHIN THE 9 ISOLATED-PENTAGON-RULE ISOMERS OF C-82

Authors
SLANINA Z LEE SL KOBAYASHI K NAGASE S
Citation
Z. Slanina et al., AM1 COMPUTED THERMAL EFFECTS WITHIN THE 9 ISOLATED-PENTAGON-RULE ISOMERS OF C-82, Journal of molecular structure. Theochem, 339, 1995, pp. 89-93
Citations number
39
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
339
Year of publication
1995
Pages
89 - 93
Database
ISI
SICI code
0166-1280(1995)339:<89:ACTEWT>2.0.ZU;2-O
Abstract
The complete set of nine isolated-pentagon-rule isomers of C-82 is des cribed by the AM1 quantum-chemical method and treated for effects of t emperature. In an agreement with NMR observations, a sub-set of C-2 C- 82 isomers always constitutes more than 50% of the equilibrium isomeri c mixture.