Theoretical prediction of isolable fullerene isomers

Isolable fullerene isomers must be kinetically very or fairly stable. It was found that both the minimum bond resonance energy (min BRE) and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy separation are useful for estimating the kinetic stability of fullerene molecules. A fullerene isomer must be difficult to isolate from the are-produced soot if it has a min BRE of less than -0.100 \beta\ and/or a HOMO-LUMO energy separation smaller than 0.130 \beta\. All fullerene isomers so far isolated are kinetically stable in this sense. Candidates for isolable fullerene isomers were chosen by evaluating these two indices.