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Determination of Crystal Structures01:29

Determination of Crystal Structures

138
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...
138
Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

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Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
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Predicting Molecular Geometry02:27

Predicting Molecular Geometry

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VSEPR Theory for Determination of Electron Pair Geometries
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Polymer Classification: Architecture01:14

Polymer Classification: Architecture

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Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
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Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

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Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

28.5K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Related Experiment Video

Updated: May 5, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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Predicting crystal structures of organic compounds.

Sarah L Price1

  • 1Department of Chemistry, UCL, 20 Gordon Street, London WC1H 0AJ, UK. s.l.price@ucl.ac.uk.

Chemical Society Reviews
|November 23, 2013
PubMed
Summary

Organic crystal structure prediction (CSP) methods identify the most stable crystal form. However, closely-related polymorphs may also be thermodynamically feasible, impacting solid form screening outcomes.

Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Computational chemistry

Background:

  • Current organic crystal structure prediction (CSP) methods focus on identifying the thermodynamically most stable crystal structure.
  • These methods often involve approximations in crystal energy evaluation.
  • The predicted global minimum structure serves as a prediction for the experimental crystal structure.

Purpose of the Study:

  • To investigate the thermodynamic feasibility of crystal structures beyond the global minimum.
  • To understand the implications of closely-energy-related structures in CSP.
  • To explore the role of CSP as a complement to experimental solid form screening.

Main Methods:

  • Utilizing established organic crystal structure prediction (CSP) methodologies.

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  • Employing energy evaluation approximations to assess crystal stability.
  • Analyzing the crystal energy landscape for multiple low-energy structures.

    • Main Results:

    • Identified that structures with energies close to the global minimum can exist.
    • These near-minimum energy structures may represent polymorphs or components of crystal disorder.
    • Demonstrated the potential for alternative thermodynamically feasible packings.

    Conclusions:

    • CSP should consider structures beyond the absolute energy minimum.
    • Understanding the crystal energy landscape is crucial for accurate solid form prediction.
    • CSP can effectively guide and complement experimental solid form screening efforts.