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Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

23.9K
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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X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

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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.
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...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
26.3K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

42.0K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography
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Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography

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Current developments and trends in quantum crystallography.

Anna Krawczuk1, Alessandro Genoni2

  • 1Institut für Anorganische Chemie, Georg-August-Universität, Tammannstraße 4, Göttingen, 37077, Germany.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|June 18, 2024
PubMed
Summary
This summary is machine-generated.

Quantum crystallography merges quantum physics and crystallography to study crystalline states. Recent advances in multipole models and computational techniques are enhancing our understanding of quantum phenomena in materials.

Keywords:
charge density-property relationshipsmultipole model methodsquantum chemical topologyquantum crystallographywavefunction-based approaches

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Area of Science:

  • Interdisciplinary science combining crystallography, quantum chemistry, solid-state physics, applied mathematics, and computer science.

Background:

  • Quantum crystallography originated from early quantum physics and crystallography, aiming to determine electron distribution using X-ray radiation.
  • It investigates quantum problems, phenomena, and features within the crystalline state.

Purpose of the Study:

  • To describe the current state-of-the-art in quantum crystallography.
  • To present recent developments and applications of novel techniques introduced in the last 15 years.

Main Methods:

  • Focus on advances in multipole model strategies.
  • Exploration of wavefunction-/density matrix-based approaches.
  • Application of quantum chemical topological techniques.

Main Results:

  • Highlighting novel techniques and their applications in the last 15 years.
  • Demonstrating progress in understanding electron distribution and quantum phenomena in crystals.

Conclusions:

  • Discussing potential future improvements and expansions in quantum crystallography.
  • Considering the impact of emerging experimental and computational technologies on the field.