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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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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Properties of Transition Metals02:58

Properties of Transition Metals

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Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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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...
8.6K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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,...
42.7K
Extraction: Advanced Methods00:56

Extraction: Advanced Methods

463
Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
463
Ladder Diagrams: Complexation Equilibria01:07

Ladder Diagrams: Complexation Equilibria

355
Ladder diagrams are useful for evaluating equilibria involving metal-ligand complexes. The vertical scale of the ladder diagram represents the concentration of unreacted or free ligand, pL. The horizontal lines on the scale depict the log of stepwise formation constants for metal-ligand complexes and indicate the dominant species in all the regions.
The formation constant, K1, for the formation of Cd(NH3)2+ complex from cadmium and ammonia is 3.55 × 102. Log K1 (i.e. pNH3) is 2.55, and...
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Updated: Jul 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Structural Determination and Hierarchical Evolution of Transition Metal Clusters Based on an Improved Self-Adaptive

Wei-Hua Yang1, Fang-Qi Yu1, Rao Huang1

  • 1Department of Physics, Xiamen University, Xiamen 361005, China.

Journal of Chemical Information and Modeling
|October 19, 2023
PubMed
Summary

This study introduces a novel algorithm for predicting the lowest-energy structures of transition metal clusters. It reveals distinct growth patterns and stable configurations for cobalt, platinum, and iron clusters across various sizes.

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Area of Science:

  • Computational Chemistry and Physics
  • Materials Science
  • Nanotechnology

Background:

  • Determining optimal structures and hierarchical evolution of transition metal clusters is crucial for applications.
  • Global optimization of large atomic clusters presents a significant challenge in physics and chemistry.

Purpose of the Study:

  • To employ a high-efficiency self-adaptive differential evolution with neighborhood search (SaNSDE) algorithm for global optimization.
  • To investigate the structural and energetic properties of Cobalt (Co), Platinum (Pt), and Iron (Fe) clusters (N = 3-200).
  • To elucidate the structural evolution and growth patterns of these clusters as a function of size.

Main Methods:

  • Utilized a self-adaptive differential evolution with neighborhood search (SaNSDE) algorithm, incorporating optimized cross-operation and Basin Hopping.
  • Evaluated algorithm performance against the Cambridge Cluster Database (CCD).
  • Employed analytical methods to systematically study structural and energetic properties, focusing on shape, atomic arrangement, similarity, and growth.

Main Results:

  • Discovered 13 new low-energy structures for Fe clusters compared to CCD.
  • Identified unique magic numbers and highly symmetric stable structures for Co, Pt, and Fe clusters.
  • Characterized distinct growth trends: icosahedral for Co, Marks decahedral for Pt, and icosahedral-ring for Fe, with evidence of shell structures and hcp-, fcc-, bcc-like configurations.

Conclusions:

  • The SaNSDE algorithm is effective for predicting low-energy cluster structures, advancing global optimization techniques.
  • Established general growth trends for Co, Pt, and Fe clusters, differing from simple atom-by-atom addition.
  • Provided fundamental insights into the structural evolution and stability of transition metal clusters, essential for their targeted applications.