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Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 : 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons

Collings, J.C.; Roscoe, K.P.; Robins, E.G.; Batsanov, A.S.; Stimson, L.M.; Howard, J.A.K.; Clark, S.J.; Marder, T.B.

Authors

J.C. Collings

K.P. Roscoe

E.G. Robins

L.M. Stimson

J.A.K. Howard

T.B. Marder



Abstract

A series of 1:1 complexes of hexafluorobenzene (HFB) with naphthalene, anthracene, phenanthrene, pyrene and triphenylene were prepared and their X-ray crystal structures determined at low temperatures. Each structure contains infinite mixed stacks of alternating nearly-parallel molecules of HFB and arene, which display various slip distortions and form different 3-dimensional motifs. The naphthalene, anthracene and pyrene complexes show polymorphism. Crystal packing of HFB complexes is compared with that of corresponding octafluoronaphthalene complexes. Ab initio DFT calculations on the infinite lattices give lattice parameters and slip parameters in close agreement with the experimental crystal structures, while showing that intermolecular cohesion is predominantly of electrostatic, rather than van der Waals, origin.

Citation

Collings, J., Roscoe, K., Robins, E., Batsanov, A., Stimson, L., Howard, J., …Marder, T. (2002). Arene-perfluoroarene interactions in crystal engineering 8: structures of 1 : 1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons. New Journal of Chemistry, 26(12), 1740-1746. https://doi.org/10.1039/b207102a

Journal Article Type Article
Publication Date 2002-11
Deposit Date Apr 25, 2007
Journal New Journal of Chemistry
Print ISSN 1144-0546
Electronic ISSN 1369-9261
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 26
Issue 12
Pages 1740-1746
DOI https://doi.org/10.1039/b207102a


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