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Related Concept Videos

Radical Reactivity: Steric Effects01:10

Radical Reactivity: Steric Effects

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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.
Along with electronic...
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Radical Reactivity: Overview01:11

Radical Reactivity: Overview

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Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
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Radical Reactivity: Intramolecular vs Intermolecular01:33

Radical Reactivity: Intramolecular vs Intermolecular

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Radical reactions can occur either intermolecularly or intramolecularly. In an intermolecular radical reaction, a nucleophilic radical adds to an electrophilic alkene or vice versa. In such reactions, the radical and generally the alkene, which is also called the radical trap, are two different molecules. Additionally, for such intermolecular reactions to occur, the radical trap must be active, present in an excess concentration, and the radical starting material must have a weak...
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Radical Reactivity: Nucleophilic Radicals01:16

Radical Reactivity: Nucleophilic Radicals

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Radicals adjacent to electron-donating groups are called nucleophilic radicals. These radicals readily react with electrophilic alkenes. The SOMO–LUMO interactions are the driving force for the reaction, where the high-energy SOMO of the electron-rich, nucleophilic radicals interacts with the low-energy LUMO of the electron-deficient, electrophilic alkenes. Such SOMO–LUMO interactions are the basis of reactive radical traps, affecting the selectivity in radical reactions. For...
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Radical Formation: Abstraction00:47

Radical Formation: Abstraction

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The electron of an atom can be abstracted from a compound by a relatively unstable radical to generate a new radical of relatively greater stability. For example, an initiator which forms radicals by homolysis can abstract a suitable species like a hydrogen atom or a halogen atom from a compound to generate a new radical. This ability of radicals to propagate by abstraction is a crucial feature of radical chain reactions.
Even though homolysis produces radicals, it is different from radical...
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Radical Reactivity: Concentration Effects01:20

Radical Reactivity: Concentration Effects

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In a radical reaction, the concentration of starting materials governs the selectivity of a radical. For example, the reaction between an alkyl halide and an alkene, in the presence of tin hydride and AIBN, begins with the generation of a tin radical. The generated radical then abstracts halogen from the alkyl halide, producing an alkyl radical. This alkyl radical can either react with tin hydride, yielding an alkane, or add to an alkene, generating a nitrile-stabilized radical, eventually...
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Related Experiment Video

Updated: Dec 12, 2025

Exploring the Radical Nature of a Carbon Surface by Electron Paramagnetic Resonance and a Calibrated Gas Flow
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Reliable radical stabilization energies from diffusion Monte Carlo calculations.

Manolo C Per1, Emily K Fletcher1, Ellen T Swann1

  • 1CSIRO Data61, Docklands, Victoria, Australia.

Journal of Computational Chemistry
|August 12, 2020
PubMed
Summary

Quantum Monte Carlo methods accurately calculate radical stabilization energies. Diffusion quantum Monte Carlo (DMC) is highly reliable, with all results within chemical accuracy, making it a potential benchmark for future studies.

Keywords:
Quantum Monte Carlobenchmarkradical

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Chemical physics

Background:

  • Radical stabilization energies are crucial for understanding chemical reactions.
  • Accurate calculation of these energies is computationally challenging.

Purpose of the Study:

  • To evaluate the performance of variational (VMC) and diffusion (DMC) quantum Monte Carlo methods.
  • To assess their accuracy for calculating radical stabilization energies of carbon-centered radicals.

Main Methods:

  • Utilized variational (VMC) and diffusion (DMC) quantum Monte Carlo.
  • Employed simple single-determinant trial wavefunctions.
  • Calculated radical stabilization energies for 43 carbon-centered radical species.

Main Results:

  • Both VMC and DMC methods showed excellent performance.
  • Mean absolute deviations were well below the 1 kcal/mol chemical accuracy standard.
  • DMC demonstrated a highly concentrated error distribution, with all results within chemical accuracy at 95% confidence.

Conclusions:

  • DMC is a highly reliable method for calculating radical stabilization energies.
  • DMC can serve as a benchmark method for assessing larger, more complex systems in computational chemistry research.