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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

124
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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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...
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X-ray Crystallography02:18

X-ray Crystallography

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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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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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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...
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Crystallographic Point Groups01:29

Crystallographic Point Groups

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Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane...
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Protein and Protein Structure02:15

Protein and Protein Structure

93.7K
Proteins are one of the most abundant organic molecules in living systems and have the most diverse range of functions of all macromolecules. Proteins may be structural, regulatory, contractile, or protective. They may serve in transport, storage, or membranes; or they may be toxins or enzymes. Their structures, like their functions, vary greatly. They are all, however, amino acid polymers arranged in a linear sequence.
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High Pressure Single Crystal Diffraction at PX^2
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Perspective: crystal structure prediction at high pressures.

Yanchao Wang1, Yanming Ma1

  • 1State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China.

The Journal of Chemical Physics
|February 12, 2015
PubMed
Summary
This summary is machine-generated.

Predicting crystal structures at high pressures without prior data is a growing field. This study reviews methods, highlights challenges, and discusses novel high-pressure structures found using efficient prediction techniques.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Crystal structure prediction at high pressures is gaining interest.
  • Unbiased prediction methods are crucial for discovering novel materials.

Purpose of the Study:

  • To provide an overview of recent crystal structure prediction methods.
  • To identify current challenges in high-pressure crystal structure prediction.
  • To discuss novel high-pressure structures discovered through efficient prediction methods.

Main Methods:

  • First-principles calculations.
  • Efficient structure prediction algorithms.
  • High-pressure computational simulations.

Main Results:

  • Overview of recently developed structure prediction methods presented.
  • Key challenges in high-pressure crystal structure prediction identified.
  • Novel high-pressure crystal structures uncovered by efficient methods highlighted.

Conclusions:

  • Efficient structure prediction methods are key to discovering new high-pressure materials.
  • Further research is needed to address outstanding challenges in the field.
  • Future directions for high-pressure crystal structure prediction are outlined.