title: Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations.
abstract: The structure of supramolecular complexes formed by a naphthalene-spaced tweezer molecule as host and 1,4-dicyanobenzene (DCNB), 1,2,4,5-tetracyanobenzene (TCNB), and 7,7,8,8-tetracyano-p-quinodimethane (TCNQ) as aromatic, electron-deficient guests is investigated by solid-state NMR and X-ray diffraction measurements. Quantum chemical calculations using linear scaling methods are applied to predict and to assign the 1H NMR chemical shifts of the complexes. By combining experiment and theory, insights into intra- and intermolecular effects influencing the proton chemical shifts of the host-guest system are provided in the solid state.
authors.affiliation: Universität Duisburg-Essen, Institut für Organische Chemie, D-45117 Essen, Germany. torsten.schaller@uni-due.de
authors.forename: Torsten
authors.initials: T
authors.lastname: Schaller
authors.forename: Uta P
authors.initials: UP
authors.lastname: Büchele
authors.forename: Frank-Gerrit
authors.initials: FG
authors.lastname: Klärner
authors.forename: Dieter
authors.initials: D
authors.lastname: Bläser
authors.forename: Roland
authors.initials: R
authors.lastname: Boese
authors.forename: Steven P
authors.initials: SP
authors.lastname: Brown
authors.forename: Hans Wolfgang
authors.initials: HW
authors.lastname: Spiess
authors.forename: Felix
authors.initials: F
authors.lastname: Koziol
authors.forename: Jörg
authors.initials: J
authors.lastname: Kussmann
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld