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In this work, we report covalent and noncovalent interactions between M(II) norcorroles (M = Ni and Zn) and C 60 . Density functional theory analyses show that the bowl-shaped norcorrole complex supports two distinct binding modes with C 60: in a rim orientation, π–π dispersion interactions dominate, whereas in a bottom orientation, the metal center approaches a C–C bond of the fullerene. Energy decomposition and electronic structure analyses confirm weak Zn–C 60 covalent bonding in Zn(II) norcorrole. Subsequent studies on the trimer with one norcorrole complex connecting two C 60 molecules reveal stronger interactions compared with the Zn(II) norcorrole/C 60 dimer. Furthermore, the dynamic behavior of these complexes demonstrates a low energy barrier for norcorrole migration on the C 60 surface. These findings enlighten how the positively curved bowl-shaped norcorrole complexes form frameworks with C 60, providing a new concept for designing fullerene-based coordination frameworks and supramolecular materials.
Ma et al. (Thu,) studied this question.