AM1 COMPUTATIONS ON 7 ISOLATED-PENTAGON-RULE ISOMERS OF C-80

Authors
SUN ML SLANINA Z LEE SL UHLIK F ADAMOWICZ L
Citation
Ml. Sun et al., AM1 COMPUTATIONS ON 7 ISOLATED-PENTAGON-RULE ISOMERS OF C-80, Chemical physics letters, 246(1-2), 1995, pp. 66-72
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
246
Issue
1-2
Year of publication
1995
Pages
66 - 72
Database
ISI
SICI code
0009-2614(1995)246:1-2<66:ACO7II>2.0.ZU;2-#
Abstract
The complete set of seven isolated-pentagon-rule isomers of C-80 is de scribed by the AM1 quantum-chemical method, and their energetics is al so checked by the SAM1 computations. Considerable temperature effects on the relative stabilities in the system are reported. The ground-sta te structure is a D-5d isomer but at supposed synthetic conditions a s tructure of a D-2 symmetry is the most populated one.