Fluorination promotes chalcogen bonding in crystalline solids

Susanta K. Nayak, Vijith Kumar, Jane S. Murray, Peter Politzer, Giancarlo Terraneo, Tullio Pilati, Pierangelo Metrangolo, Giuseppe Resnati

Research output: Contribution to journalArticleScientificpeer-review

33 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)4955-4959
Number of pages5
Issue number34
Publication statusPublished - 1 Jan 2017
MoE publication typeA1 Journal article-refereed

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