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Intermolecular charge transfer and hydrogen bonding in solid furan.

Manuel Montejo1, Amparo Navarro, Gordon J Kearley

  • 1Department of Physical and Analytical Chemistry, University of Jaén, 23071 Jaén, Spain.

Journal of the American Chemical Society
|November 19, 2004
PubMed
Summary
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Density functional theory and inelastic neutron scattering reveal intermolecular interactions in solid furan, including C-H...pi and C-H...O bonds. Electron transfer occurs between adjacent furan rings, modeling polyfuran chain interactions.

Area of Science:

  • Solid-state chemistry
  • Computational chemistry
  • Materials science

Background:

  • Understanding intermolecular interactions is crucial for predicting material properties.
  • Furan's crystal structure and electronic properties are of interest for conjugated polymers.

Purpose of the Study:

  • To investigate intermolecular interactions in solid furan using computational and experimental methods.
  • To model electron transfer in furan dimers and its relevance to polyfuran.

Main Methods:

  • Density functional theory (DFT) calculations for structural and electronic analysis.
  • Inelastic neutron scattering (INS) measurements for vibrational dynamics.
  • Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) theories for interaction analysis.

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Main Results:

  • Identified C-H...pi, C-H...O, and H...H interactions in solid furan.
  • Observed electron charge transfer between adjacent furan rings in H-bonded dimers.
  • Correlated calculated and experimental vibrational modes, with discrepancies for hydrogen-involved modes.

Conclusions:

  • Established the nature and significance of intermolecular forces in solid furan.
  • Proposed a model for end-group interactions in polyfuran based on furan dimer findings.
  • Highlighted the applicability to other conjugated polymers reliant on pi-system interactions.