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On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study
In this manuscript, we combined DFT (Density Functional Theory) calculations (BP86-D3/def2-TZVP level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the role of halogen-halogen interactions in the crystal structure of fullerene halides. We have used a theoretical model of a halogenated C 60 and evaluated the formation of halogen-halogen complexes between F, Cl, Br and I derivatives. In addition, we also carried out AIM (Atoms in Molecules) and NBO (Natural Bondingdoi:10.3390/cryst7070191 fatcat:v7qc6wubxrafnhcvgq4d5y45oi