Stabilization of IPR open-shell fullerenes C₇₄ (D_3h) and C₇₆ (T_d) in radical addition reactions

ABSTRACT

The analysis of previously experimentally obtained and characterized by X-ray perfluoralkyl derivatives C₇₄(D_3h)(CF₃)₁₂ and C₇₆(T_d)(CF₃)₁₂ have shown for the first time that the most feasible positions of addends are phenalenyl-radical substructures and/or hexagons with delocalized pi-bonds, that lead to stabilization of these molecules. The most probable addition positions of H^• and CF₃^• radicals to the «missing» fullerenes С₇₄ (D_3h) and С₇₆ (T_d) are revealed on the basis of developed approach of molecular modeling followed by DFT calculations. Radical addition reactions seem to be useful for stabilization of open-shell fullerenes.

KEYWORDS:

• radical fullerenes
• Perfluoralkyl derivatives
• Bonds distribution

Funding

The reported study was partially funded by RFBR, research project No. 16-03-00992a.