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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

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...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
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Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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Crystal Field Theory - Octahedral Complexes

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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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
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Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Deducing chemical structure from crystallographically determined atomic coordinates.

Ian J Bruno1, Gregory P Shields, Robin Taylor

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

Acta Crystallographica. Section B, Structural Science
|July 22, 2011
PubMed
Summary
This summary is machine-generated.

A new algorithm accurately assigns chemical structures from crystal data, improving the Cambridge Structural Database. It handles complex metallo-organic compounds and disorder, providing reliability estimates for enhanced chemical information.

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Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • The Cambridge Structural Database (CSD) requires accurate chemical structure assignments for its entries.
  • Existing methods face challenges with complex metallo-organic compounds and crystallographic disorder.

Purpose of the Study:

  • To develop an improved algorithm for automated chemical structure assignment from deposited CIF files.
  • To accurately determine properties like oxidation states, coordination numbers, and aromaticity in metallo-organic structures.

Main Methods:

  • The algorithm detects bonds, selects polymer units, resolves disorder, and assigns bond types and formal charges.
  • It processes crystallographic information files (CIF) to infer chemical structure.
  • Reliability estimates and diagnostic information are generated for each assigned structure.

Main Results:

  • Successfully assigned chemical structures for incoming entries, including challenging metallo-organic compounds.
  • Addressed complexities arising from disorder, including symmetry-imposed and SQUEEZE-algorithm-modelled disorder.
  • Provided reliable structural assignments with associated confidence metrics.

Conclusions:

  • The developed algorithm enhances the accuracy and completeness of chemical information in the CSD.
  • It demonstrates potential as a general-purpose tool for chemical structure elucidation in crystallography.
  • The algorithm's ability to handle metallo-organic structures and disorder represents a significant advancement.