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Related Concept Videos

Coordination Compounds and Nomenclature02:54

Coordination Compounds and Nomenclature

25.8K
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...
25.8K
Coordination Number and Geometry02:57

Coordination Number and Geometry

18.5K
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.
18.5K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

11.2K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
11.2K
Valence Bond Theory02:42

Valence Bond Theory

10.9K
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...
10.9K
Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

1.3K
Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...
1.3K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

23.6K
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...
23.6K

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Parameter-free coordination numbers for solutions and interfaces.

Ruben Staub1, Stephan N Steinmann1

  • 1Univ. Lyon, Ecole Normale Supérieure de Lyon, CNRS Université Lyon 1, Laboratoire de Chimie UMR 5182, 46 Allée d'Italie, F-69364 Lyon, France.

The Journal of Chemical Physics
|January 17, 2020
PubMed
Summary
This summary is machine-generated.

We developed a new algorithm to accurately calculate atomic coordination numbers, essential for understanding material properties. This method is fast, robust, and works across diverse systems without needing system-specific tuning.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Coordination numbers are crucial for characterizing atomic environments in materials science.
  • Existing algorithms for coordination number calculation often lack universality and require system-specific parameters.
  • A standardized, adaptable method is needed for accurate local environment analysis.

Purpose of the Study:

  • To introduce a novel, scale-free, and parameter-free algorithm for identifying nearest neighbors and calculating coordination numbers.
  • To enhance the Solid-Angle based Nearest-Neighbor (SANN) framework by incorporating local anisotropy.
  • To provide a robust and adaptive computational tool for materials analysis.

Main Methods:

  • Development of the Anisotropically corrected SANN (ASANN) algorithm, extending the SANN framework.
  • Application of ASANN to metallic surfaces (flat and corrugated) and bimetallic nanoparticles (AuCu).
  • Analysis of molecular dynamics simulations of electrified graphite electrodes with Cs+ and Na+ ions.

Main Results:

  • ASANN accurately retrieves expected coordination numbers for metallic surfaces without system-specific adjustments.
  • ASANN effectively describes coordination numbers in AuCu nanoparticles, aiding neighbor counting and cluster expansion setup.
  • A strong correlation between Cs+ ion coordination number and position in the electric double layer was observed, unlike Na+.

Conclusions:

  • The ASANN algorithm offers a fast, robust, and adaptive solution for computing coordination numbers.
  • ASANN demonstrates broad applicability across different material systems, including surfaces, nanoparticles, and ionic systems.
  • The method facilitates advanced materials characterization and analysis, particularly in interfacial phenomena.