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X-ray diffuse scattering from HMTA: analysis via a Monte Carlo model.

D J Goossens1, A P Heerdegen, T R Welberry

  • 1Research School of Chemistry, The Australian National University, Canberra 0200, Australia. goossens@rsc.anu.edu.au

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Summary

Hexamethylenetetramine azelate (HMTA) exhibits complex structural disorder at room temperature. This disorder arises from occupational and dynamic factors of the azelaic acid component within the crystal lattice.

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Area of Science:

  • Crystallography
  • Materials Science
  • Solid-State Chemistry

Background:

  • Hexamethylenetetramine (HMT) and azelaic acid form a co-crystal, urotropin azelate (HMTA).
  • HMTA displays multiple structural phases dependent on temperature.
  • At room temperature, HMTA crystallizes in an orthorhombic structure characterized by significant disorder.

Purpose of the Study:

  • To investigate and characterize the structural disorder in single crystals of HMTA at room temperature.
  • To elucidate the nature of occupational and dynamic disorder within the HMTA crystal lattice.

Main Methods:

  • Analysis of diffuse X-ray scattering data from single crystals of HMTA.
  • Application of Monte Carlo simulations to model the observed diffuse scattering patterns.
  • Characterization of occupational and thermal disorder components.

Main Results:

  • The structural disorder in HMTA is a combination of occupational disorder (two azelaic acid orientations) and thermally induced dynamic disorder.
  • Occupational disorder involves in-plane negative correlations and near-zero correlation between planes, resembling stacking faults.
  • A size effect, correlating molecular orientation with displacement, is necessary to accurately reproduce the experimental diffuse scattering data.

Conclusions:

  • The complex disorder in HMTA at room temperature is well-described by a model incorporating both static occupational disorder and dynamic thermal motion.
  • Monte Carlo simulations of diffuse scattering provide a powerful tool for understanding complex crystal structures and disorder phenomena.
  • The findings contribute to a deeper understanding of co-crystal behavior and structure-property relationships.