title: Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks.
abstract: Intramolecular CF···FC interactions in selected organofluorine compounds (all-syn-1,2,3,4- and all-syn-1,2,4,5-tetrafluorocyclohexane, 1,8-difluoronaphthalene, 4,5-difluorophenanthrene, 2,2',5,5'-tetrafluorobiphenyl) were studied at the MP2/aug-cc-pVDZ level using the recently developed noncovalent interaction (NCI) method. For the optimized minima, all CF···FC interactions that are identified by this method are classified as attractive, even in those cases where suitable isodesmic reaction energies fail to provide evidence for an energetic stabilization. Possible relations between these interactions and the observable JFF spin-spin coupling constant values are discussed.
authors.affiliation: School of Chemistry, University of St Andrews , North Haugh, St Andrews, Fife KY16 9ST, U.K.
authors.forename: Rodrigo A
authors.initials: RA
authors.lastname: Cormanich
authors.forename: Roberto
authors.initials: R
authors.lastname: Rittner
authors.forename: David
authors.initials: D
authors.lastname: O'Hagan
authors.forename: Michael
authors.initials: M
authors.lastname: Bühl