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Issue 34, 2017
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Fluorination promotes chalcogen bonding in crystalline solids

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Abstract

Single crystal X-ray analysis shows that intermolecular C–S⋯F chalcogen bonds are by far the shortest contacts in the crystal structure of 2,2,4,4-tetrafluoro-1,3-dithietane. Analysis of the molecular surface electrostatic potentials indicates that these contacts result from the attraction between the negative potentials of fluorines and the positive regions resulting from the overlapping of sulfur and carbon positive σ-holes. In contrast, the lattice structure of 2,2,4,4-tetrachloro-1,3-dithietane is controlled by intermolecular C–Cl⋯Cl halogen bonds. The lattices of the two systems are thus controlled by two different σ-hole interactions.

Graphical abstract: Fluorination promotes chalcogen bonding in crystalline solids

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Publication details

The article was received on 07 Jun 2017, accepted on 27 Jun 2017 and first published on 28 Jun 2017


Article type: Communication
DOI: 10.1039/C7CE01070B
Citation: CrystEngComm, 2017,19, 4955-4959
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    Fluorination promotes chalcogen bonding in crystalline solids

    S. K. Nayak, V. Kumar, J. S. Murray, P. Politzer, G. Terraneo, T. Pilati, P. Metrangolo and G. Resnati, CrystEngComm, 2017, 19, 4955
    DOI: 10.1039/C7CE01070B

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