MNDO COMPUTATIONS OF THE 6 6-STRUCTURE AND 5/6-STRUCTURE OF C60S/

Bridging with an S atom across the two different C-C bonds in C-60 is treated by the MNDO method. The C-2v (6/6) closed isomer is located 41 kJ mol(-1) below the C-s (5/6) open structure (i.e. the reverse order of that computed for C60O). An ab initio computation in the 3-21G bas is set yields the same isomeric stability order. However, at elevated temperatures a coexistence of both isomers is predicted for the equili brium conditions, not very different from 1 : 1. Other possible struct ures are also discussed.