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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...

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.
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Recrystallization: Solid–Solution Equilibria

Recrystallization: Solid–Solution Equilibria

Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...

Protein Complexes with Interchangeable Parts

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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,...

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Related Experiment Video

Updated: Dec 15, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

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Published on: April 13, 2022

Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX.

Maria Pakhnova¹, Ivan Kruglov, Alexey Yanilkin

¹Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation. pahnova.ms@phystech.edu.

Physical Chemistry Chemical Physics : PCCP

|July 15, 2020

Summary

Researchers used computational methods to explore cocrystals of energetic materials, like CL-20. This study identified novel cocrystal structures with potential for improved explosive performance and stability.

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Area of Science:

Materials Science
Computational Chemistry
Crystallography

Background:

Developing advanced energetic materials with enhanced performance and physical properties is crucial.
Cocrystallization offers a promising strategy to modify and improve the characteristics of existing energetic compounds.

Purpose of the Study:

To investigate the potential of cocrystallization for improving energetic materials.
To predict and analyze the crystal structures of molecular crystals and cocrystals of energetic molecules using computational methods.

Main Methods:

Utilized the USPEX evolutionary algorithm combined with force fields and ab initio calculations.
Studied the crystal structures of well-known energetic materials: PETN, TNT, HMX, CL-20, and TATB.
Investigated specific cocrystal compositions: DNDAP + CL-20 (4:8) and BTF + CL-20 (4:4).

Main Results:

Successfully predicted known cocrystal structures.
Discovered novel cocrystal structures of energetic molecules.
Identified potential new cocrystals that may exhibit experimental stability.

Conclusions:

The USPEX algorithm coupled with computational calculations is effective for studying energetic material cocrystals.
Cocrystallization is a viable method for discovering new energetic materials with potentially improved properties.