AM1 COMPUTED RELATIVE EQUILIBRIUM POPULATIONS OF THE (6 6) AND (5/6) METHANOBUCKMINSTERFULLERENES C61H2/

Citation
Z. Slanina et al., AM1 COMPUTED RELATIVE EQUILIBRIUM POPULATIONS OF THE (6 6) AND (5/6) METHANOBUCKMINSTERFULLERENES C61H2/, Chemical physics letters, 228(4-5), 1994, pp. 490-494
Citations number
30
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
228
Issue
4-5
Year of publication
1994
Pages
490 - 494
Database
ISI
SICI code
0009-2614(1994)228:4-5<490:ACREPO>2.0.ZU;2-D
Abstract
Bridging by CH2 across the two different C-C bonds in C-60 is treated by the AM1 method. The C-2v (6/6) isomer is located 29 kJ/mol above th e C-s (5/6) structure. The computed equilibrium ratios of the isomers agree reasonably well with the available observations. A fit to experi ment (based on the AM1 partition functions) yields for the isomer sepa ration 7.6 kJ/mol, this being the best estimation at present.