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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

41
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
41

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Generation of crystal structures using known crystal structures as analogues.

Jason C Cole1, Colin R Groom1, Murray G Read1

  • 1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, Cambridgeshire CB2 1EZ, England.

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Similar molecules sometimes crystallize similarly, especially single-component structures. This shape and packing similarity aids in predicting crystal structures for new molecules.

Keywords:
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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding molecular crystallization is crucial for materials design.
  • Predicting crystal structures (polymorphism) remains a significant challenge in chemistry.
  • The relationship between molecular similarity and crystal packing is not fully understood.

Purpose of the Study:

  • To investigate if similar molecules exhibit similar crystal packing arrangements.
  • To explore the utility of shape and packing similarity for predicting crystal structures.
  • To develop a method for generating potential crystal lattices for novel compounds.

Main Methods:

  • Analysis of existing crystal structures in the Cambridge Structural Database.
  • Quantification of molecular shape similarity.
  • Assessment of crystal packing similarity.
  • Generation and minimization of potential crystal lattices using intermolecular potentials.

Main Results:

  • A positive correlation was observed between molecular similarity and packing similarity for single-component systems.
  • The approach successfully generated plausible crystal lattice candidates for molecules lacking known structures.
  • The effectiveness is dependent on clear definitions of 'similarity' for both molecules and their packing.

Conclusions:

  • Molecular shape and packing similarity are valuable indicators for predicting crystal structures.
  • This method offers a promising route for exploring the crystal space of new chemical entities.
  • Further refinement is needed to address the limitations and enhance the predictive power.