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Updated: Jul 6, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum
Torsten Schaller1, Uta P Büchele, Frank-Gerrit Klärner
1Universität Duisburg-Essen, Institut für Organische Chemie, D-45117 Essen, Germany. torsten.schaller@uni-due.de
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.
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