Structure of Molecular Tweezer Complexes in the Solid State: NMR Experiments, X-ray Investigations, and Quantum Chemical Calculations
文摘
The structure of supramolecular complexes formed by a naphthalene-spaced tweezer moleculeas 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-raydiffraction measurements. Quantum chemical calculations using linear scaling methods are applied to predictand to assign the 1H NMR chemical shifts of the complexes. By combining experiment and theory, insightsinto intra- and intermolecular effects influencing the proton chemical shifts of the host-guest system areprovided in the solid state.