6533b7d9fe1ef96bd126ce61
RESEARCH PRODUCT
Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
Andrea PaceGabriella CavalloPierangelo MetrangoloTullio PilatiGiuseppe ResnatiIvana PibiriGiancarlo TerraneoMarco Sacconesubject
DiffractionMaterials scienceHalogen bondperfluorocarbonSettore CHIM/06 - Chimica OrganicaGeneral ChemistryCondensed Matter PhysicsmodellingCrystallographyChain (algebraic topology)crystal engineeringMoleculehalogen bondGeneral Materials Sciencehalogen bonding supramolecular interactions crystal packingSingle crystaldescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-11-07 | CrystEngComm |