Regensburg 2004 – scientific programme

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CPP: Chemische Physik und Polymerphysik

CPP 16: POSTER: Computational Physics, Complex Systems

CPP 16.12: Poster

Tuesday, March 9, 2004, 17:00–19:00, B

Hydrogen Bonds and Molecule Trapping in Calix[4]hydroquinone Nanotubes Investigated by Solid-State MAS NMR — •Anke Hoffmann, Daniel Sebastiani, Erli Sugiono, Hans Wolfgang Spiess, and Ingo Schnell — Max Planck Institut fuer Polymerforschung, Postfach 3148, 55021 Mainz, Germany

Recent progress in solid-state NMR has opened up new possibilities for investigations of supramolecular order phenomena. We use these methods to study nanotubes built from calix[4]hydroquinones in the course of a self-assembly process. In presence of water the bowl-shaped molecules form the tubular structure via chains of hydrogen bonds, in which bridging water molecules are inserted between hydroxyl groups of the hydroquinone moieties. In the crystallites, these tubes form bundles with intertubular aromatic-aromatic interactions (displaced π-π stacking pairs) in chessboard like arrays of rectangular structure. The structure of the hydrogen bonds and the localisation of aromatic π-electron systems as well as the dynamics of solvent molecules trapped in the tubes are characterised by 1H and 2H solid-state NMR experiments. The assignment and interpretation of the 1H resonance frequencies is aided by 1H shift calculations under periodic boundary conditions performed in the framework of DFT. Future work will focus on the inclusion of metal ions as well as on the formation of metal No-dqnanowiresNo-dq inside the hydroquinone tubes.