Regensburg 2010 – scientific programme

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SYMR: Symposium Nuclear Magnetic Resonance: from Applications in Condensed-Matter Physics to New Frontiers

SYMR 5: Nuclear Magnetic Resonance: Frontiers and Applications

SYMR 5.1: Talk

Tuesday, March 23, 2010, 13:45–14:00, H48

Probing the Assembly and Dynamics of Graphene-Inspired Molecular Wires by Solid-State NMR Spectroscopy — •Michael Ryan Hansen, Robert Graf, Daniel Sebastiani, and Hans-Wolfgang Spiess — Max Planck Institute for Polymer Research

Molecular wires based on polycyclic aromatic hydrocarbons (PAHs) are apromising class of materials for future applications in nano-scale electronic devices. Critical for the performance of such wires are their molecular assembly, which on the NMR length and time scales translates into the local packing arrangement, molecular dynamics, and pitch angle(s) between successive molecules. Here, we show that solid-state NMR in combination with MD and ab-initio calculations can provide unique information with respect to these structural features. To illustrate this we examinine two perylene tetracarboxydiimides (PDIs) with different side chains attached and a larger triangular-shaped PAH. Specifically, we measure 1H chemical shifts using fast MAS and their spatial connectivities through 2D 1H-1H DQ-SQ correlation spectra and probe the molecular dynamics via 1H-13C heteronuclear dipolar couplings. To support the experimental findings we have performed CPMD-NMR calculations to reveal the effects of packing on the 1H chemical shifts for the PDIs, including an estimate of the line broadening due to local disorder. This provides a series of finger prints for different pitch angles between neighboring molecules, that are closely related to the electronic conduction properties of the supramolecular stacks.