Issue 34, 2017

Fluorination promotes chalcogen bonding in crystalline solids

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

Supplementary files

Article information

Article type
Communication
Submitted
07 juin 2017
Accepted
27 juin 2017
First published
28 juin 2017

CrystEngComm, 2017,19, 4955-4959

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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