Stabilization of IPR open-shell fullerenes C74 (D3h) and C76 (Td) in radical addition reactions
作者： Ayrat R. Khamatgalimov , Valeri I. Kovalenko
DOI: 10.1080/1536383X.2016.1269320
关键词:
摘要: ABSTRACTThe analysis of previously experimentally obtained and characterized by X-ray perfluoralkyl derivatives C74(D3h)(CF3)12 C76(Td)(CF3)12 have shown for the first time that most feasible positions addends are phenalenyl-radical substructures and/or hexagons with delocalized pi-bonds, lead to stabilization these molecules. The probable addition H• CF3• radicals «missing» fullerenes С74 (D3h) С76 (Td) revealed on basis developed approach molecular modeling followed DFT calculations. Radical reactions seem be useful open-shell fullerenes.
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