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Charge density study of 2-pyridone

H W Yang1, B M Craven

  • 1Department of Crystallography, University of Pittsburgh, PA 15260, USA.

Acta Crystallographica. Section B, Structural Science
|January 9, 1999
PubMed
Summary
This summary is machine-generated.

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The crystal structure of 2-pyridone reveals a lactam form, with molecules forming puckered chains via N-H...O hydrogen bonds in the crystal. These dimers differ from those observed in vapor and solution phases.

Area of Science:

  • Crystallography
  • Chemical Physics
  • Molecular Structure

Background:

  • 2-pyridone exists in lactam-tautomeric form.
  • Previous studies indicated cyclic dimer formation in vapor and solution.
  • Crystal structure data provides insights into intermolecular interactions.

Purpose of the Study:

  • Redetermine the crystal structure of 2-pyridone at low temperature.
  • Investigate molecular conformation and hydrogen bonding in the solid state.
  • Analyze charge density distribution and electrostatic potential.

Main Methods:

  • High-resolution X-ray diffraction at 123 K.
  • Rigid-body libration correction for bond lengths and angles.
  • Charge density calculations using Stewart's pseudo-atom model.

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Main Results:

  • Confirmed lactam form of 2-pyridone.
  • Observed puckered chains linked by N-H...O hydrogen bonds, differing from solution/vapor dimers.
  • Identified weaker C-H...O and C-H...pi interactions.
  • Calculated molecular dipole moment of 8.8(19) D.
  • Located critical points in electron density for molecular interactions.

Conclusions:

  • The crystal packing of 2-pyridone is dominated by N-H...O hydrogen bonds forming chains.
  • C-H...pi interactions are weak and may be better described as van der Waals forces.
  • Charge density analysis provides detailed insights into bonding and intermolecular forces in 2-pyridone crystals.