Electronic structure and stability of C86 fullerene Isolated‐Pentagon‐Rule isomers

All 19 Isolated‐Pentagon‐Rule isomers of fullerene C₈₆ were investigated by Density Functional Theory (DFT) methods with B3LYP functional at 6‐31G, 6‐31G*, and 6‐31+G* levels. Preliminary distribution of single, double, and delocalized pi‐bonds in molecules of these isomers of fullerene C₈₆ is fulfilled. Obtained results are perfectly supported by DFT quantum–chemical calculations of electronic and geometrical structures of these isomers. The main reason of instability of isomers 1, 3–15, 18, and 19 are phenalenyl‐radical substructures. Thus, there is a possibility to obtain them only as endohedral metallofullerenes or exohedral derivatives. Isomer 2 (C₂) is unstable due to higher local molecular strain. It is shown that empty C₈₆ may be produced and extracted only as isomers 16 (C_s) and 17 (C₂). © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011