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Related Concept Videos

Coordination Number and Geometry02:57

Coordination Number and Geometry

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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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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,...
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Formation of Complex Ions03:45

Formation of Complex Ions

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A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
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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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Valence Bond Theory02:42

Valence Bond Theory

10.0K
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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Metallic Solids02:37

Metallic Solids

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Efficient Computation of Geometries for Gold Complexes.

Isaac F Leach1,2, Leonardo Belpassi3, Paola Belanzoni3,4

  • 1Molecular Inorganic Chemistry, Stratingh Institute for Chemistry, University of Groningen, 9747, AG Groningen, The Netherlands.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|March 17, 2021
PubMed
Summary
This summary is machine-generated.

The GFN2-xTB method offers a faster computational approach for determining gold complex reaction pathways. This tight-binding method provides reasonable geometries, serving as a rapid tool for mechanistic studies in gold catalysis.

Keywords:
computational chemistrygeometriesgold catalysismechanistic pathwaysxTB

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Area of Science:

  • Computational chemistry
  • Catalysis

Background:

  • Kohn-Sham density functional theory (KS-DFT) is standard for calculating reaction coordinates but can be computationally expensive.
  • High computational cost limits the study of complex systems and reaction pathways.

Purpose of the Study:

  • To evaluate the GFN2-xTB method as a computationally efficient alternative to KS-DFT for obtaining reaction path geometries.
  • To assess the accuracy of GFN2-xTB for modeling transition states, reactants, and products in gold catalysis.

Main Methods:

  • Investigated the GFN2-xTB tight-binding method for geometry optimization along reaction coordinates.
  • Compared GFN2-xTB results with a highly accurate but slower composite hybrid-GGA functional (PBEh-3c) and a double-ζ basis set.

Main Results:

  • GFN2-xTB produced reasonable reactant, product, and transition state structures for gold complex transformations.
  • Mean error was found to be approximately 1 kcal/mol compared to the reference method.
  • GFN2-xTB is 2-3 orders of magnitude faster than the reference method.

Conclusions:

  • The GFN2-xTB method presents a viable and rapid computational tool for exploring reaction mechanisms in gold catalysis.
  • This approach can significantly accelerate the screening of potential catalytic pathways.