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Pressure-induced polymorphism in phenol.

David R Allan1, Stewart J Clark, Alice Dawson

  • 1School of Physics, The University of Edinburgh, Mayfield Road, UK. dra@ph.ed.ac.uk

Acta Crystallographica. Section B, Structural Science
|November 29, 2002
PubMed
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High pressure transforms phenol into a new monoclinic crystal structure with ordered molecular chains. This structural change, driven by hydrogen bonding, has a minimal energy cost.

Area of Science:

  • Solid-state chemistry
  • Materials science
  • Crystallography

Background:

  • Phenol (C(6)H(5)OH) exhibits complex crystal structures influenced by hydrogen bonding.
  • Understanding pressure-induced phase transitions is crucial for materials science.

Purpose of the Study:

  • To determine the high-pressure crystal structure of phenol, including hydrogen atom positions.
  • To investigate the structural and energetic changes associated with pressure-induced crystallization.

Main Methods:

  • Single-crystal X-ray diffraction techniques were employed.
  • Ab initio density-functional calculations were utilized for structural analysis.
  • High-pressure conditions (0.16 GPa) were applied to induce crystallization.

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Main Results:

  • A novel monoclinic structure with P2(1) symmetry was observed at 0.16 GPa.
  • The high-pressure phase features hydrogen-bonded molecular chains with coplanar molecules in an alternating sequence.
  • The energy difference between helical and coplanar arrangements is minimal (0.162 eV/molecule).

Conclusions:

  • Phenol undergoes a significant structural rearrangement under high pressure, forming ordered molecular chains.
  • The transition involves a slight increase in molecular dipole moment but weaker average hydrogen bonds in the high-pressure phase.
  • The observed structural changes are energetically favorable, highlighting the adaptability of phenol's crystal structure.