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Coordination Compounds and Nomenclature

Coordination Compounds and Nomenclature

In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...

Metal-Ligand Bonds

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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Valence Bond Theory

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

Chemical Symbols

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A chemical symbol is an abbreviation that is used to indicate an element or an atom of an element. For example, the symbol for mercury is Hg. We use the same symbol to indicate one atom of mercury (microscopic domain) or to label a container of many atoms of the element mercury (macroscopic domain).
Some symbols are derived from the common name of the element; others are abbreviations of the name in another language. Most symbols have one or two letters, but three-letter symbols have been used...

Coordination Number and Geometry

Coordination Number and Geometry

For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.

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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

ChemEnv: a fast and robust coordination environment identification tool.

David Waroquiers¹, Janine George¹, Matthew Horton²

¹Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Étoiles 8, 1348 Louvain-la-Neuve, Belgium.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials

|August 25, 2020

Summary

This summary is machine-generated.

ChemEnv is a new tool that quickly and reliably identifies coordination environments in crystal structures. It overcomes limitations of previous methods, enabling analysis of large datasets and is available open source.

Keywords:

Voronoï continuous symmetry measure coordination environment coordination number

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Area of Science:

Materials Science
Crystallography
Computational Chemistry

Background:

Coordination environments are crucial for understanding crystal structures.
Existing methods for analysis can be sensitive to minor structural distortions.
Analyzing large crystal structure databases is computationally intensive.

Purpose of the Study:

To introduce ChemEnv, a novel computational tool for identifying coordination environments.
To provide a robust and fast method for analyzing crystal structures.
To overcome limitations of existing tools regarding structural distortions.

Main Methods:

Development of the ChemEnv algorithm for coordination environment identification.
Implementation within the open-source pymatgen package.
Integration with a web application accessible via crystal toolkit.org and Materials Project.

Main Results:

ChemEnv accurately identifies coordination environments.
The method is robust against small distortions in crystal structures.
The tool facilitates rapid analysis of extensive crystal structure databases.

Conclusions:

ChemEnv offers a significant advancement in the analysis of crystal structures.
Its speed and robustness make it suitable for large-scale materials data analysis.
The open-source availability promotes wider adoption in the scientific community.