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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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The molecular ions of cycloalkenes undergo fragmentation via a retro-Diels–Alder reaction.
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Another method of radical formation is the elimination process. It is the opposite of the addition route and is driven by the instability of the radical. For example, as depicted in Figure 1, dibenzoyl peroxide yields a pair of unstable radicals upon homolysis. Given its instability, this radical spontaneously undergoes elimination via a C–C bond cleavage to form a relatively more stable phenyl radical. The mechanism involves cleavage of the bond between the α and β positions with respect...
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Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
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Radical Formation: Overview01:03

Radical Formation: Overview

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A bond can be broken either by heterolytic bond cleavage to form ions or homolytic bond cleavage to yield radicals. A fishhook arrow is used to represent the motion of a single electron in homolytic bond cleavage. There are two main sources from which radicals can be formed:
Radicals from spin-paired molecules:
Radicals can be obtained from spin-paired molecules either by homolysis or electron transfer. While two radicals are formed in the former, an electron is added in the...
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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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Related Experiment Video

Updated: Mar 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Gas phase RDX decomposition pathways using coupled cluster theory.

Robert W Molt1, Thomas Watson2, Alexandre P Bazanté2

  • 1Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, Indianapolis, IN 46202, USA. r.molt.chemical.physics@gmail.com and School of Chemistry, Cardiff University, Park Place, Cardiff, CF10 3AT, UK.

Physical Chemistry Chemical Physics : PCCP
|October 7, 2016
PubMed
Summary

Computational chemistry reveals HONO elimination is the preferred RDX decomposition pathway at standard temperature and pressure (STP). This study provides accurate energy barriers for gas-phase RDX decomposition mechanisms.

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Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
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Area of Science:

  • Computational Chemistry
  • Chemical Kinetics
  • Materials Science

Background:

  • Understanding the decomposition mechanisms of energetic materials like RDX (cyclotrimethylenetrinitramine) is crucial for safety and performance.
  • Previous studies proposed various decomposition pathways, but experimental and theoretical data remained inconclusive regarding the primary mechanism.

Purpose of the Study:

  • To computationally determine the electronic and free energy barriers for gas-phase RDX decomposition.
  • To identify the dominant initial decomposition pathway of RDX under standard conditions.
  • To investigate subsequent decomposition steps of RDX intermediates.

Main Methods:

  • Utilizing coupled cluster singles, doubles, and perturbative triples with complete basis set (CCSD(T)/CBS) for electronic energies.
  • Employing Møller–Plesset perturbation theory (MP2) with a cc-pVTZ basis set for structural optimizations.
  • Calculating Arrhenius parameters to compare with experimental data.

Main Results:

  • A well-defined transition state for NN homolysis was identified, providing a true reaction barrier.
  • HONO elimination was confirmed as the preferred initial decomposition pathway at STP over NN homolysis, "triple whammy," and NONO isomerization.
  • Calculated Arrhenius parameters align with experimental findings for gas-phase RDX decomposition.
  • NN homolysis in the HONO elimination intermediate was found to have a comparable activation energy barrier.

Conclusions:

  • Computational results strongly support HONO elimination as the primary RDX decomposition mechanism at STP.
  • The study provides accurate energetic data for RDX decomposition pathways, aiding in predictive modeling.
  • Further investigation into intermediate breakdown pathways reveals significant energy barriers for subsequent reactions.