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Crystals 2017, 7(7), 191; doi:10.3390/cryst7070191

On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study

Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares), Spain
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Academic Editors: Peter Politzer and Jane S. Murray
Received: 31 May 2017 / Revised: 17 June 2017 / Accepted: 22 June 2017 / Published: 26 June 2017
(This article belongs to the Special Issue Analysis of Halogen and Other σ-Hole Bonds in Crystals)
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Abstract

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 C60 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 Bonding Orbital) analyses to further describe and characterize the interactions described herein. Finally, we have carried out a search in the CSD and found several X-ray structures where these interactions are present and important in governing the crystal packing of the fullerene halides, thus giving reliability to the results derived from the calculations. View Full-Text
Keywords: halogen–halogen interactions; CSD search; DFT calculations; AIM analysis halogen–halogen interactions; CSD search; DFT calculations; AIM analysis
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Bauzá, A.; Frontera, A. On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study. Crystals 2017, 7, 191.

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