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• W4319080353 abstract "The encapsulation of fullerenes by carbon nanorings has gained increasing attention because of the unique molecular structure and special properties of the formed complexes. The host-guest interactions between the fullerenes and the carbon nanorings can influence the metal ion orientation and the molecular electronic structure. In this study, we hooped a series of carbide cluster metallofullerenes, namely Sc2C2@C2v(5)-C80, Sc2C2@C3v(8)-C82, and Sc2C2@D2d(23)-C84, with molecular carbon nanorings of [12]cycloparaphenylene ([12]CPP) and perfluoro[12]cycloparaphenylene (PF[12]CPP). The formed complexes were computationally studied via dispersion-corrected density functional theory calculations. The results showed that the deformation rate of PF[12]CPP after the formation of the fullerene-containing complexes was significantly smaller than that of [12]CPP. The binding energy and thermodynamic information showed that PF[12]CPP was more suitable for fullerene encapsulation. Moreover, charge population analysis showed that PF[12]CPP transferred more electrons to Sc2C2@C2n (n = 40, 41, and 42) compared with [12]CPP. Energy decomposition and real-space function analyses of host-guest interactions revealed the characteristics and nature of the noncovalent interactions in the supramolecules. These results provide theoretical support for the study of host-guest systems based on metallofullerenes." @default.
• W4319080353 created "2023-02-04" @default.
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• W4319080353 date "2023-01-01" @default.
• W4319080353 modified "2023-10-07" @default.
• W4319080353 title "Theoretical exploration of noncovalent interactions in Sc₂C₂@C_2<i>n</i> (<i>n</i> = 40, 41, and 42)⊂[12]CPP, PF[12]CPP" @default.
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• W4319080353 doi "https://doi.org/10.1039/d2ra08153a" @default.
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