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• W4200416010 abstract "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." @default.
• W4200416010 created "2021-12-31" @default.
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• W4200416010 date "2022-01-01" @default.
• W4200416010 modified "2023-10-18" @default.
• W4200416010 title "Regioselective CF₂ functionalization of Sc₃N@<i>D</i>_3h(5)-C₇₈" @default.
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• W4200416010 doi "https://doi.org/10.1039/d1dt04031f" @default.
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