The noncovalent interactions between fullerene C60 and 1,3,5-trifluoro-2,4,6-triiodobenzene (C6 F3 I3 ) have been investigated in detail by means of a combined theoretical and experimental study. The noncovalent interactions formed by C60 with C6 F3 I3 in the gas phase were modeled by means of quantum chemical calculations, and the noncovalent interactions formed between C60 and C6 F3 I3 in the solid state were explored by means of single-crystal X-ray diffraction studies at both low temperature and room temperature. In both the gas phase and solid state, formations of the π⋅⋅⋅π-stacking interactions, halogen bonds, and F⋅⋅⋅π interactions were found in the supramolecular complexes of C60 with C6 F3 I3 . The strength of these noncovalent interactions was characterized by means of dispersion-corrected density functional theory (DFT) calculations, and the nature of these noncovalent interactions was revealed through energy-component analyses.

中文翻译：

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富勒烯C60与1,3,5-三氟-2,4,6-三碘代苯的超分子相互作用：组合的理论和实验研究。

富勒烯C60与1,3,5-三氟-2,4,6-三碘代苯（C6 F3 I3）之间的非共价相互作用已通过理论和实验相结合的方法进行了详细研究。通过量子化学计算模拟了C60与C6 F3 I3在气相中形成的非共价相互作用，并通过单晶X射线衍射探索了C60与C6 F3 I3在固态之间形成的非共价相互作用。在低温和室温下均可进行研究。在气相和固态下，在C60与C6 F3 I3的超分子配合物中都发现了π⋅⋅⋅π-堆积相互作用，卤素键和F⋅⋅⋅π相互作用的形成。这些非共价相互作用的强度通过色散校正的密度泛函理论（DFT）计算来表征，