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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

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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...
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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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...
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Colors and Magnetism03:02

Colors and Magnetism

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Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
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Crystal Field Theory - Octahedral Complexes02:58

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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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Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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Exceptions to the Octet Rule02:55

Exceptions to the Octet Rule

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Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
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Negative Additive Manufacturing of Complex Shaped Boron Carbides
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Quasi-planar Co atom-doped boron cluster: CoB192.

Qi Liang Lu1, Xiao Dong Liu2, Qi Quan Luo3,4

  • 1School of Physics and Material Science, Anhui University, Hefei, 230601, Anhui, People's Republic of China. qllufd@vip.sina.com.

Journal of Molecular Modeling
|December 10, 2022
PubMed
Summary

Researchers explored the lowest energy structure of cobalt-boron (CoB192-) clusters. The ground state revealed a quasi-planar configuration with aromatic characteristics, challenging traditional bonding models.

Keywords:
Geometric and electronic propertiesLow oxidation statePlanar-doped boron cluster

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum chemistry

Background:

  • Understanding the structural and electronic properties of transition metal-boron clusters is crucial for developing novel materials.
  • Cobalt-boron clusters are of interest due to their potential catalytic and electronic applications.

Purpose of the Study:

  • To determine the lowest energy structure of the CoB192- cluster.
  • To investigate the electronic structure and bonding characteristics within the cluster.

Main Methods:

  • Global structure search using computational methods.
  • Density Functional Theory (DFT) calculations to determine the ground state structure.
  • Wave function analysis to understand bonding interactions.

Main Results:

  • The ground state structure of CoB192- is quasi-planar, featuring a central cobalt atom within a B8 ring.
  • The cobalt atom exhibits a +1 oxidation state and a d8 electron configuration.
  • Co-B interactions are non-covalent, with stronger peripheral B-B bonds compared to inner ones. The B8 ring interacts with outer boron atoms via σ- and π-bonds.

Conclusions:

  • CoB192- exhibits significant aromatic character, indicating unique electronic delocalization.
  • The findings challenge conventional bonding theories and highlight novel bonding motifs in metal-boron clusters.