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.
Keywords: X-ray diffraction; density functional calculations; fullerenes; halogens; noncovalent interactions.
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