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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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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 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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1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Mechanism01:37

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Nitrous acid is a relatively weak and unstable acid prepared in situ by the reaction of sodium nitrite and cold, dilute hydrochloric acid. In an acidic solution, the nitrous acid undergoes protonation when it loses water to form a nitrosonium ion—an electrophile. Nitrous acid reacts with primary amines to give diazonium salts. The reaction is called diazotization of primary amines.
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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...
10.4K
Preparation of 1° Amines: Hofmann and Curtius Rearrangement Mechanism01:26

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3.8K
The Hofmann and Curtius rearrangement reactions can be applied to synthesize primary amines from carboxylic acid derivatives such as amides and acyl azides. In the Hofmann rearrangement, a primary amide undergoes deprotonation in the presence of a base, followed by halogenation to generate an N-haloamide. A second proton abstraction produces a stabilized anionic species, which rearranges to an isocyanate intermediate via an alkyl group migration from the carbonyl carbon to the neighboring...
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Acetonitrile Transition Metal Interfaces from First Principles.

Thomas Ludwig1,2, Aayush R Singh1,2, Jens K Nørskov3

  • 1SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.

The Journal of Physical Chemistry Letters
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This study uses density functional theory to explore acetonitrile

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Area of Science:

  • Physical Chemistry
  • Computational Materials Science

Background:

  • Acetonitrile is a key nonaqueous solvent in catalysis and electrochemistry.
  • Understanding solvent-metal interfaces is crucial for optimizing electrochemical processes.

Purpose of the Study:

  • Investigate acetonitrile interfaces with Ag, Cu, Pt, and Rh metal facets.
  • Elucidate the relationship between metal work function and the potential of zero charge (PZC).
  • Develop a predictive model for PZC influenced by solvent interactions.

Main Methods:

  • Density functional theory (DFT) calculations.
  • Analysis of solvent-solvent interactions at high coverage.
  • Development of a theoretical model for PZC prediction.

Main Results:

  • Revealed detailed structures of acetonitrile-metal interfaces, explaining experimental observations.
  • Reported PZC-work function relationships consistent with experimental data.
  • Developed a model predicting PZC with high accuracy (0.08-0.12 V MAE).
  • Generated an electrostatic field-dependent phase diagram aligning with spectroscopic findings.

Conclusions:

  • Solvent-solvent interactions significantly impact acetonitrile interfaces.
  • The developed model accurately predicts PZC, aiding in electrochemical applications.
  • Provides fundamental insights into nonaqueous solvent-metal interactions for future research and material design.