Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td).

It is well-known that the small non-IPR fullerenes Cn (n < 60) are highly unstable and that is why they cannot be obtained as empty cages. However, they become stable as exohedral or endohedral derivatives. In this report, the molecular structures of non-IPR isomers 29 (C2) and 40 (Td) of fullerene C40 are investigated using a semiempirical approach developed earlier for higher fullerenes. Quantum-chemical calculations (DFT) show that isomers 29 (C2) and 40 (Td) have open-shell structures. The distributions of single, double, and delocalized π-bonds in the isomer molecules in question are presented for the first time as well as their molecular formulas. It is found unusual for higher fullerenes chain of π-bonds passing through some cycles. Identified features in the structures of small fullerene molecules can be predictive of the ability to their synthesis as derivatives and will assist in their structure determination.