Regioselective CF2 functionalization of Sc3N@D3h(5)-C78

Авторы: Pykhova Anastasia D., Semivrazhskaya Olesya O., Samoylova Nataliya A., Popov Alexey A., Ioffe Ilya N., Goryunkov Alexey A.
Журнал: Dalton Transactions
Том: 51
Номер: 3
Год издания: 2022
Издательство: Royal Society of Chemistry
Местоположение издательства: United Kingdom
Первая страница: 1182
Последняя страница: 1190
DOI: 10.1039/d1dt04031f
Аннотация: We report the first synthesis and computational study of Sc3N@C78(CF2) – an analog of the previously reported Sc3N@C80(CF2) with a less common carbon cage whose chemical properties presently remain far less studied. Sc3N@C78 appears to be considerably more reactive toward CF2 addition than Sc3N@C80 and somewhat more reactive than C60. Even though the less symmetric D3h(5)-C78 carbon cage offers far broader opportunities for isomerism than Ih-C80, CF2 addition to Sc3N@C78 proceeds regioselectively, similarly to other common fullerene reactions. A DFT survey of the thermodynamic and kinetic aspects of CF2 addition demonstrates that the regioselectivity is controlled kinetically.
Добавил в систему: Иоффе Илья Нафтольевич

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