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Crystal Field Theory - Octahedral Complexes02:58

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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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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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Chemical Shift: Internal References and Solvent Effects01:17

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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Potentiometry: Types of Electrodes01:19

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Reference electrodes serve as a stable reference point for potentiometric measurements, while indicator and working electrodes react to variations in the composition of a solution.
The Standard Hydrogen Electrode (SHE) is a widely used reference electrode that maintains zero potential across all temperatures. However, its need for a continuous hydrogen gas supply renders it impractical for everyday use.
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Electrogravimetric Analysis: Overview01:30

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Electrogravimetric analysis measures the weight of an analyte deposited electrolytically onto a suitable working electrode. This method involves applying a potential to a pre-weighed electrode submerged in a solution, which results in the desired substance being deposited through reduction at the cathode or oxidation at the anode. The electrode's weight is recorded after deposition, and the difference in weight gives the analyte's weight in the solution.
To test the completeness of the...
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computational Ag/AgCl Reference Electrode from Density Functional Theory-Based Molecular Dynamics.

Xiao-Hui Yang1,2, Angel Cuesta2, Jun Cheng1

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering , Xiamen University , Xiamen 361005 , China.

The Journal of Physical Chemistry. B
|November 7, 2019
PubMed
Summary
This summary is machine-generated.

We developed a computational Ag/AgCl reference electrode using density functional theory molecular dynamics. This new method accurately predicts electrode potentials against the standard hydrogen electrode (SHE), matching experimental values.

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Area of Science:

  • Computational electrochemistry
  • Physical chemistry
  • Materials science

Background:

  • Accurate prediction of electrode potentials is crucial for electrochemical studies.
  • Existing computational methods for reference electrodes, like the computational standard hydrogen electrode (SHE), provide a foundation for new developments.

Purpose of the Study:

  • To develop a computational scheme for the silver/silver chloride (Ag/AgCl) reference electrode potential.
  • To validate the new computational method by comparing its results with experimental data and the computational SHE.

Main Methods:

  • Density functional theory (DFT)-based molecular dynamics simulations were employed.
  • The computational scheme was developed in analogy to the established computational SHE.

Main Results:

  • The computational Ag/AgCl electrode potential versus SHE was calculated.
  • The computed potential closely matched experimentally determined values.

Conclusions:

  • A novel computational method for the Ag/AgCl reference electrode has been successfully developed.
  • The method shows promise for predicting standard equilibrium potentials in various solvents, including future applications in nonaqueous systems.