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Radical Reactivity: Steric Effects01:10

Radical Reactivity: Steric Effects

The presence of electron-donating, electron-withdrawing, or conjugating groups adjacent to a radical center, imparts electronic stabilization to the radicals. Examples of such electronically-stabilized radicals are triphenylmethyl, tetramethylpiperidine‐N‐oxide, and 2,2‐diphenyl‐1‐picrylhydrazyl. These radicals are remarkably stable and are known as persistent radicals. Some of the persistent radicals can even be isolated and purified.
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When disubstituted benzenes undergo electrophilic substitution, the product distribution depends on the directing effect of both substituents. When the directing effects of both substituents reinforce each other, a single product is obtained. For example, bromination of p-nitrotoluene occurs ortho to the methyl group and meta to the nitro group, which is the same position, resulting in a single product. However, if the directing effects of the two groups oppose each other, the more strongly...
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Quantifying steric effect with experimental electron density.

Vladimir G Tsirelson1, Adam I Stash, Shubin Liu

  • 1Department of Quantum Chemistry, Mendeleev University of Chemical Technology, Miusskaya Sq. 9, Moscow 125047, Russia. vtsirelson@yandex.ru

The Journal of Chemical Physics
|September 28, 2010
PubMed
Summary
This summary is machine-generated.

This study quantifies steric effects in diamond and boron nitride using experimental electron densities and density functional theory. New concepts like characteristic radius and atomic steric charge are introduced to analyze atomic properties and chemical interactions.

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Area of Science:

  • Solid-state chemistry and materials science
  • Computational chemistry
  • Quantum chemistry

Background:

  • Quantifying steric effects is crucial for understanding chemical bonding and molecular interactions.
  • Density functional theory (DFT) provides a framework for electronic structure calculations.
  • Experimental electron densities offer a basis for validating theoretical models.

Purpose of the Study:

  • To extend the quantification of steric effects using experimental electron densities within DFT.
  • To systematically examine steric potential, field, and charge distributions in diamond and boron nitride crystals.
  • To introduce novel concepts for characterizing atomic properties and chemical interactions.

Main Methods:

  • Utilizing experimental electron densities as input.
  • Applying density functional theory (DFT) calculations.
  • Employing Bader's zero-flux condition for atomic partitioning.
  • Introducing and defining characteristic radius of steric field (r(s)) and atomic steric charge (q(s)).

Main Results:

  • Steric potential, field, and charge distributions were systematically analyzed for diamond and boron nitride.
  • Bader's zero-flux condition was successfully used to determine atomic contributions.
  • Two new intrinsic properties, r(s) and q(s), were defined to characterize atomic steric properties.

Conclusions:

  • The study successfully quantified steric effects in crystalline materials using experimental data and DFT.
  • The newly introduced concepts, r(s) and q(s), provide intrinsic measures for atomic characterization.
  • These advancements offer potential for deeper insights into chemical bonds and interactions across diverse systems.