Issue 41, 2021

Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals

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.

Graphical abstract: Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals

Supplementary files

Article information

Article type
Paper
Submitted
30 7月 2021
Accepted
13 9月 2021
First published
14 9月 2021

CrystEngComm, 2021,23, 7324-7333

Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals

M. Saccone, A. Pace, I. Pibiri, G. Cavallo, P. Metrangolo, T. Pilati, G. Resnati and G. Terraneo, CrystEngComm, 2021, 23, 7324 DOI: 10.1039/D1CE01001H

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