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Publication Detail
Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Habgood M, Grau-Crespo R, Price SL
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2011
  • Pagination:
    9590, 9600
  • Journal:
    PHYS CHEM CHEM PHYS
  • Volume:
    13
  • Issue:
    20
  • Print ISSN:
    1463-9076
  • Language:
    EN
  • Keywords:
    POTENTIAL-FUNCTION MODELS, MINERAL SOLID-SOLUTIONS, RAY-POWDER-DIFFRACTION, X-RAY, DIFFUSE-SCATTERING, DISTRIBUTED MULTIPOLE, STRUCTURE PREDICTION, COMPUTER-SIMULATION, ENERGY CALCULATIONS, MOLECULAR-CRYSTAL
  • Addresses:
    Habgood, M
    UCL
    Dept Chem
    London
    WC1H 0AJ
    England
Abstract
Modelling of disorder in organic crystals is highly desirable since it would allow thermodynamic stabilities and other disorder-sensitive properties to be estimated for such systems. Two disordered organic molecular systems are modeled using a symmetry-adapted ensemble approach, in which the disordered system is treated as an ensemble of the configurations of a supercell with respect to substitution of one disorder component for another. Computation time is kept manageable by performing calculations only on the symmetrically inequivalent configurations. Calculations are presented on a substitutionally disordered system, the dichloro/dibromobenzene solid solution, and on an orientationally disordered system, eniluracil, and the resultant free energies, disorder patterns, and system properties are discussed. The results are found to be in agreement with experiment, when some physically implausible configurations are removed from the ensemble average for eniluracil, highlighting the dangers of a completely automated approach to organic crystal thermodynamics which ignores the barriers to equilibration once the crystal has been formed.
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