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

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.