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Related Concept Videos

Valence Bond Theory02:42

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...
Crystal Field Theory - Octahedral Complexes02:58

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 Complexes02:46

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,...
Colors and Magnetism03:02

Colors and Magnetism

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 eye.
Structural Isomerism02:34

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...
Coordination Number and Geometry02:57

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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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
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Hexanuclear cobalt carbonyl carbide clusters: the interplay between octahedral and trigonal prismatic structures.

Jijun Zhao1, Jingcheng Xu, R Bruce King

  • 1State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology & College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China.

Inorganic Chemistry
|September 27, 2008
PubMed
Summary

Density functional theory (DFT) reveals the stable structure of cobalt carbonyl clusters. The study indicates [Co6C(CO)15](2-) is the most stable cluster, with higher carbonyl counts being unstable.

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Area of Science:

  • Inorganic chemistry
  • Organometallic chemistry
  • Computational chemistry

Background:

  • Cobalt carbonyl clusters with interstitial carbon atoms are complex inorganic compounds.
  • Understanding their stability and structural properties is crucial for synthesis and application.

Purpose of the Study:

  • To investigate the structural and energetic properties of six-vertex cobalt carbonyl clusters [Co6C(CO)n](2-) (n = 12–16) using DFT.
  • To determine the maximum number of carbonyl ligands that can stably coordinate to a [Co6C] core.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Geometries and energies of various [Co6C(CO)n](2-) cluster structures were optimized and compared.

Main Results:

  • The trigonal prismatic [Co6C(CO)15](2-) structure is exceptionally stable, over 20 kcal/mol lower in energy than other isomers.
  • [Co6C(CO)16](2-) is unstable, readily losing CO to form the stable [Co6C(CO)15](2-) structure.
  • Lower carbonyl count clusters ([Co6C(CO)14](2-), [Co6C(CO)13](2-), [Co6C(CO)12](2-)) exhibit distorted or puckered cobalt skeletons and varying stabilities.

Conclusions:

  • Fifteen carbonyl ligands represent the maximum stable coordination number for the [Co6C] core.
  • The trigonal prismatic geometry is favored for the most stable cobalt carbonyl cluster structures.
  • DFT provides valuable insights into the stability and structural preferences of complex inorganic clusters.