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Related Concept Videos

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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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

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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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Metal-Ligand Bonds02:51

Metal-Ligand Bonds

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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...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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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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Properties of Organometallic Compounds01:23

Properties of Organometallic Compounds

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Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.
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Modeling Transition Metal Reactions with Range-Separated Functionals.

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Range-separated functionals enhance organometallic reaction profile calculations, especially with optimized parameters. However, they do not outperform advanced global hybrid or multi-parameter local functionals.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Organometallic compounds are crucial in catalysis.
  • Accurate calculation of reaction profiles is essential for catalyst design.
  • Standard density functional theory (DFT) methods have limitations for these systems.

Purpose of the Study:

  • To evaluate the performance of range-separated (RS) functionals for organometallic reaction profiles.
  • To compare RS functionals against high-level computational reference data.
  • To investigate the impact of RS functionals on reaction energies and barriers.

Main Methods:

  • Utilized high-level computational results as benchmark data.
  • Calculated reaction profiles for various organometallic reactions (e.g., involving Pd, Ni, Grubbs catalyst).
  • Analyzed bonding energy contributions to understand unusual interaction energies.

Main Results:

  • RS functionals show improvement over standard local functionals, particularly with optimized parameters.
  • RS functionals did not outperform established global hybrid or multi-parameter local functionals.
  • Observed and explained unusual molecule-molecule interaction energies through detailed analysis.

Conclusions:

  • Optimized RS functionals offer a viable improvement for certain organometallic reaction calculations.
  • Advanced global hybrid and local functionals remain superior for high-accuracy predictions.
  • Further investigation into RS functional behavior in organometallic chemistry is warranted.