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Radical Reactivity: Overview

Radical Reactivity: Overview

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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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...

Reaction Mechanisms

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Chemical reactions often occur in a stepwise fashion, involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs.
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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.
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Multi-Step Reactions

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Synthesis and decomposition are two types of redox reactions. Synthesis means to make something, whereas decomposition means to break something. The reactions are accompanied by chemical and energy changes.

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Updated: Jan 19, 2026

Continuous Flow Chemistry: Reaction of Diphenyldiazomethane with p-Nitrobenzoic Acid

Continuous Flow Chemistry: Reaction of Diphenyldiazomethane with p-Nitrobenzoic Acid

Published on: November 15, 2017

Dissipative particle dynamics with reactions: Application to RDX decomposition.

Martin Lísal¹, James P Larentzos², Michael S Sellers²

¹Department of Molecular and Mesoscopic Modelling, Institute of Chemical Process Fundamentals of the CAS, Prague, Czech Republic.

The Journal of Chemical Physics

|September 23, 2019

Summary

A new Dissipative Particle Dynamics with Reactions (DPD-RX) framework enables modeling chemical reactions within particles. This method captures condensed phase reactivity and analyzes product gas expansion, advancing computational chemistry.

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Area of Science:

Computational chemistry
Materials science
Chemical engineering

Background:

Dissipative Particle Dynamics (DPD) is a mesoscopic simulation method.
Modeling chemical reactions within DPD simulations presents challenges.

Purpose of the Study:

To introduce a flexible framework for a constant-energy variant of DPD that incorporates chemical reactions (DPD-RX).
To demonstrate the DPD-RX method for simulating the decomposition of energetic materials.

Main Methods:

Assigning reaction progress variables to each particle to monitor reaction extent.
Modeling complex or reduced reaction mechanisms and kinetics within particles.
Investigating the effects of spatially averaged particle internal temperature and local reaction volume terms.

Main Results:

Successfully simulated the unimolecular decomposition of cyclotrimethylene trinitramine (RDX).
Demonstrated implicit mechanisms for capturing condensed phase reactivity.
Analyzed the expansion dynamics of the product gas mixture.

Conclusions:

The DPD-RX framework provides a general and flexible approach for simulating reactive systems at the mesoscopic level.
The method effectively captures condensed phase reactivity and product gas expansion.
DPD-RX has potential for broader applications in materials science and chemical engineering.