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Synthesis, isolation, and molecular structures of twelve new isomers of trifluoromethylfullerene C60(CF3)14статья
- Авторы: Tamm N.B., Brotsman V.A., Troyanov S.I.
- Журнал: Russian Chemical Bulletin
- Том: 73
- Номер: 11
- Год издания: 2024
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 3324
- Последняя страница: 3334
- DOI: 10.1007/s11172-024-4448-7
- Аннотация: Trifluoromethyl derivatives C60(CF3)14 were synthesized by the reactions of fullerene C60or chlorofullerenes C60Cln with gaseous CF3I in glass ampoules at 400—450 C. Thechromatographic separation of isomers of C60(CF3)14 was performed by a one- or two-stepHPLC separation in hexane. Twelve out of 15 isomers were isolated for the first time. Themolecular and crystal structures of the new isomers were determined by single-crystalX-ray diffraction analysis using synchrotron radiation. All isomers were characterized byMALDI mass spectrometry and UV—Vis absorption spectroscopy. The addition patterns of CF3 groups on the fullerene cage are considered in detail taking into account the formation of structural units, such as isolated or almost isolated C=C bonds, unoccupied pentagons, skew pentagonal-pyramid addition patterns, the attachment of CF3 groups in ortho positions, and benzenoid rings. The influence of different structural factors on the relative formation energy of the isomers (0.0—32.1 kJ mol–1), which was calculated by the DFT method, was analyzed. The isomers of C60(CF3)14 are the largest group of C60 trifluoromethyl derivatives with known molecular structures.
- Добавил в систему: Тамм Надежда Борисовна