Arene–perfluoroarene interactions in crystal engineering 8: structures of 1∶1 complexes of hexafluorobenzene with fused-ring polyaromatic hydrocarbons
Year: 2002
Type: article
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.
Source: New Journal of Chemistry
DOI: 10.1039/b207102a
Institution: Durham University
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1889327667