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Related Concept Videos

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.
Diffraction
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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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...
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X-ray Diffraction of Biological Samples

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.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal crystal...
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The de Broglie Wavelength

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Crystal Field Theory - Octahedral Complexes02:58

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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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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Are intramolecular dynamic electron correlation effects detectable in X-ray diffraction experiments on molecular

Ian Bytheway1, Graham Chandler, Brian Figgis

  • 1Chemistry, School of Biomedical and Chemical Sciences, The University of Western Australia, Crawley 6009, Australia.

Acta Crystallographica. Section A, Foundations of Crystallography
|February 16, 2007
PubMed
Summary

Intramolecular dynamic electron correlation effects on electron density are marginally detectable in X-ray crystallography. These subtle effects are often smaller than experimental errors, making them difficult to measure accurately.

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Area of Science:

  • Computational Chemistry
  • Crystallography
  • Quantum Chemistry

Background:

  • Electron density in molecular crystals is influenced by dynamic electron correlation.
  • Experimental detection of these subtle effects is crucial for validating theoretical models.

Purpose of the Study:

  • To assess the experimental detectability of intramolecular dynamic electron correlation effects on electron density.
  • To compare theoretical calculations with potential X-ray diffraction data.

Main Methods:

  • Calculated X-ray structure factors using various wavefunction models (procrystal, Hartree-Fock, B3LYP, QCISD).
  • Employed superposition-of-independent-molecules method for crystal electron density.
  • Utilized R-factor-like criteria and real X-ray data error estimation for detectability assessment.

Main Results:

  • Correlation effects on electron density were found to be marginally above the 1% detectability threshold.
  • These effects were significantly smaller (1-2 orders of magnitude) than deviations from the procrystal model.
  • A sophisticated error analysis indicated that intramolecular correlation effects are likely not measurable experimentally.

Conclusions:

  • Intramolecular dynamic electron correlation effects on electron density are difficult to detect experimentally using X-ray structure factors.
  • Experimental conditions and inherent errors pose significant challenges to observing these subtle quantum mechanical influences.