Supramolecular Interactions of Fullerene C60 with 1,3,5‐Trifluoro‐2,4,6‐triiodobenzene: A Combined Theoretical and Experimental Study

Abstract The noncovalent interactions between fullerene C 60 and 1,3,5‐trifluoro‐2,4,6‐triiodobenzene (C 6 F 3 I 3 ) have been investigated in detail by means of a combined theoretical and experimental study. The noncovalent interactions formed by C 60 with C 6 F 3 I 3 in the gas phase were modeled by means of quantum chemical calculations, and the noncovalent interactions formed between C 60 and C 6 F 3 I 3 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 C 60 with C 6 F 3 I 3 . 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.