Abstract
Bridging by CH2 across the two different CC bonds in C60 is treated by the AM1 method. The C2v ( 6 6) isomer is located 29 kJ/mol above the Cs ( 5 6) structure. The computed equilibrium ratios of the isomers agree reasonably well with the available observations. A fit to experiment (based on the AM1 partition functions) yields for the isomer separation 7.6 kJ/mol, this being the best estimation at present.
Original language | English (US) |
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Pages (from-to) | 490-494 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 228 |
Issue number | 4-5 |
DOIs | |
State | Published - Oct 7 1994 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry