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

Autor:	Karl P. Roscoe, Edward G. Robins, Jonathan C. Collings, Stewart J. Clark, Andrei S. Batsanov, Judith A. K. Howard, Lorna M. Stimson, Todd B. Marder
Rok vydání:	2002
Předmět:	Anthracene Stereochemistry Intermolecular force Ab initio Triphenylene Hexafluorobenzene General Chemistry Crystal structure Crystal engineering Catalysis chemistry.chemical_compound symbols.namesake Crystallography chemistry Materials Chemistry symbols Physics::Chemical Physics van der Waals force
Zdroj:	New J. Chem.. 26:1740-1746
ISSN:	1369-9261 1144-0546
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ea51912b0d014cf674d038b840e90a6d https://doi.org/10.1039/b207102a Zobrazit plný text záznamu