Abstract
ABSTRACTThe analysis of previously experimentally obtained and characterized by X-ray perfluoralkyl derivatives C74(D3h)(CF3)12 and C76(Td)(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 (D3h) and С76 (Td) 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.
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