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Determination of Crystal Structures

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...

Crystal Field Theory - Octahedral Complexes

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...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

X-ray Crystallography

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...

Protein Organization

Protein Organization

Proteins are polymers of amino acid residues. They are versatile and responsible for different cellular functions, including DNA replication, molecular transport, catalysis, and structural support. Proteins have a hierarchical structure comprising at least three levels of organization: primary, secondary, and tertiary structure. Some large proteins have a quaternary structure where individual protein subunits are linked together.
The primary structure of a protein is its amino acid sequence.

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Updated: Jun 27, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

Crystal structure prediction from first principles.

Scott M Woodley¹, Richard Catlow

¹Department of Chemistry, University College London, Kathleen Lonsdale Building, Gower Street, London WC1E 6BT, UK. Scott.Woodley@ucl.ac.uk

Nature Materials

|November 26, 2008

Summary

This summary is machine-generated.

Predicting atomic-level structure is crucial in condensed matter science. This review covers current methods for exploring energy landscapes and their applications in materials science and nanotechnology.

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Area of Science:

Condensed matter physics and chemistry.
Materials science and nanotechnology.

Background:

Atomic-level structure prediction remains a fundamental challenge.
Accurate structure prediction is vital for designing new materials with desired properties.

Purpose of the Study:

To survey the current status of atomic-level structure prediction.
To highlight recent methodological developments, focusing on energy landscape exploration.
To showcase applications in inorganic solids, molecular crystals, and nanoparticulate structures.

Main Methods:

Review of existing and emerging methodologies for structure prediction.
Focus on techniques for surveying energy landscapes.
Illustrative examples of current state-of-the-art applications.

Main Results:

Overview of advancements in computational approaches for structure prediction.
Demonstration of applicability to diverse material types, including microporous solids, molecular crystals, and nanoparticles.
Identification of key challenges and future research directions.

Conclusions:

The field of atomic-level structure prediction has seen significant methodological advancements.
Energy landscape exploration is key to accurate predictions across various material systems.
Future work should address remaining challenges to further enhance predictive power.