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Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

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This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
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Atomic Orbitals02:44

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals01:17

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Ideally, an unpaired electron shows a single peak in the EPR spectrum due to the transition between the two spin energy states. However, coupling interactions can occur between the spins of the unpaired electron and any neighboring spin-active nuclei. This hyperfine coupling results in hyperfine splitting, where the EPR signal is split into multiplets. The signals split into 2nI + 1 peaks, where n is the number of equivalent nuclei and I is the nuclear spin. These splitting patterns provide...
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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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X-ray Diffraction of Biological Samples01:10

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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
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Radius of Gyration of an Area01:12

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The second moment of area, also known as the moment of inertia of area, is a crucial factor in understanding an object's resistance against bending deformation, or stiffness. To accurately estimate the second moment of area along any axis, one needs to concentrate all areas associated with that object into a thin strip, which should be placed parallel to that particular axis.
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Updated: Nov 14, 2025

Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles
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Liquid-cell Transmission Electron Microscopy for Tracking Self-assembly of Nanoparticles

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A mixed radial, angular, three-body distribution function as a tool for local structure characterization: Application

Sergey V Sukhomlinov1, Martin H Müser1

  • 1Department of Materials Science and Engineering, Universität des Saarlandes, Saarbrücken, Germany.

The Journal of Chemical Physics
|March 9, 2021
PubMed
Summary
This summary is machine-generated.

A new three-body distribution function simplifies characterizing local atomic order in materials. This method analyzes atomic arrangements in crystals, liquids, and interfaces, offering deeper insights into condensed matter systems.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Statistical mechanics

Background:

  • Conventional correlation functions can be complex for characterizing local atomic order.
  • A need exists for a more intuitive method to visualize and analyze atomic arrangements.

Purpose of the Study:

  • Introduce a novel mixed radial, angular three-body distribution function (g3(rBC, θABC)).
  • Demonstrate the function's utility in characterizing local atomic order across various condensed matter systems.

Main Methods:

  • Defined g3(rBC, θABC) as the probability of finding atom C at a specific distance and angle relative to atom B, given A as B's nearest neighbor.
  • Developed a visual library for one-component crystals using the new function.
  • Applied the function to analyze grain boundaries, liquids (argon, copper, antimony), and polyamorphism in silicon.

Main Results:

  • The g3 function effectively visualizes and quantifies local atomic order in a single graph.
  • Successfully characterized diverse systems including crystalline and amorphous silicon, liquids, and interfaces.
  • Identified polyamorphism in silicon under various conditions.

Conclusions:

  • The introduced three-body distribution function is a powerful tool for analyzing local atomic order.
  • Its application provides valuable insights into the structure of crystalline, liquid, and amorphous materials.
  • This method enhances the understanding of complex condensed matter phenomena.