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Solution-phase structural characterization of supramolecular assemblies by molecular diffraction.

Jodi L O'Donnell1, Xiaobing Zuo, Andrew J Goshe

  • 1Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.

Journal of the American Chemical Society
|February 8, 2007
PubMed
Summary
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Rhenium molecular squares show distinct solution structures. Pyrazine squares are rigid, while bipyridine squares exhibit dynamic butterfly motions influencing diagonal distances.

Area of Science:

  • Supramolecular Chemistry
  • Coordination Chemistry
  • Materials Science

Background:

  • Molecular squares are supramolecular architectures with potential applications in various fields.
  • Understanding their solution-phase behavior is crucial for designing functional materials.
  • Rhenium-based systems offer unique electronic and structural properties.

Purpose of the Study:

  • To characterize the solution-phase structures of rhenium-based molecular squares.
  • To compare solution structures with solid-state structures and computational models.
  • To investigate the dynamics and conformational flexibility of these assemblies.

Main Methods:

  • Wide-angle X-ray scattering (WAXS) with high spatial resolution (< 1 Å).
  • Pair distribution function (PDF) analysis of scattering data.

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  • Comparison with X-ray crystallography, geometry optimization, and molecular dynamics simulations.

    • Main Results:

    • Pyrazine-edged squares exhibit rigid structures in solution, consistent with crystal data.
    • Bipyridine-edged squares show static structures along molecular sides but dynamic diagonal distances.
    • Molecular dynamics simulations reveal butterfly motions affecting diagonal distances, fitting experimental data with a bimodal conformer distribution.

    Conclusions:

    • Solution structures of rhenium molecular squares differ based on their edges.
    • Dynamic conformational changes, like butterfly motions, are significant in bipyridine-edged squares.
    • Evidence of solvent ordering around the supramolecular assemblies was observed.