Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
- Authors: Saccone M.; Pace A.; Pibiri I.; Cavallo G.; Metrangolo P.; Pilati T.; Resnati G.; Terraneo G.
- Publication year: 2021
- Type: Articolo in rivista
- OA Link: http://hdl.handle.net/10447/533696
Abstract
We carried out a systematic evaluation of the packing forces in co-crystals featuring monoiodo- and diiodo-perfluoroalkanes and 1,2,4-oxadiazoles through single crystal X-ray diffraction and theoretical analysis. The molecules assemble via a combination of halogen bonding and specific dispersive interactions involving the perfluorinated units. We quantitatively elucidated the nature and strength of such interactions through solid-state calculations and Hirshfeld surface analysis. One of the co-crystals, formed by two monoiodoperfluorodecane molecules, the longest perfluorinated chain ever solved at the atomic level, allowed us to fully highlight the role of fluorous interactions.