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Related Concept Videos

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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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:
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Radicals: Electronic Structure and Geometry01:07

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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.
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Radical Formation: Addition00:47

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Radicals can be formed by adding a radical to a spin-paired molecule. This is typically observed with unsaturated species, where the addition of a radical across the π bond leads to the production of a new radical by dissolving the π bond. For example, the addition of a Br radical to an alkene yields a carbon-centered radical.
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Radicals01:27

Radicals

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Roots, often written as radicals, identify the quantity that must be raised to a specific exponent to produce a given value. A radical expression consists of two main components: the radicand, which is the value placed inside the root symbol, and the index, which indicates the degree of the root being taken. The notation n√a indicates the principal nth root of a. If n equals 2, the operation is the square root, while n = 3 defines the cube root. When n is even, a negative radicand does...
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Radical Reactivity: Steric Effects01:10

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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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Updated: May 1, 2026

Exploring the Radical Nature of a Carbon Surface by Electron Paramagnetic Resonance and a Calibrated Gas Flow
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Diradical character from the local spin analysis.

Eloy Ramos-Cordoba1, Pedro Salvador

  • 1Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, University of Girona, 17071 Girona, Spain. Pedro.Salvador@udg.edu.

Physical Chemistry Chemical Physics : PCCP
|April 15, 2014
PubMed
Summary
This summary is machine-generated.

Local spin analysis quantifies diradical character in molecules using atomic and diatomic contributions. A new index measures deviation from ideal spin localization for both singlet and triplet states.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Chemical Physics

Background:

  • Diradical species are crucial intermediates in many chemical reactions.
  • Accurate characterization of diradical character is essential for understanding reaction mechanisms.
  • Existing methods may struggle with species lacking spin density, particularly in singlet states.

Purpose of the Study:

  • To analyze diradical species using local spin analysis.
  • To develop a general procedure for quantifying diradical character in both singlet and triplet states.
  • To introduce a new index for measuring deviation from ideal spin localization.

Main Methods:

  • Utilizing local spin analysis.
  • Calculating atomic and diatomic contributions to the overall $\langle \hat{S}^2 \rangle$ value.
  • Applying a recently developed index to measure deviation from perfectly localized spin centers.

Main Results:

  • The study successfully detects diradical character in molecular species, even those in singlet states without spin density.
  • A general procedure for quantifying diradical character is established.
  • The proposed index demonstrates broad applicability.

Conclusions:

  • Local spin analysis provides a robust framework for studying diradical species.
  • The new index offers a reliable method for diradical character quantification.
  • The approach is compatible with both multireference and open-shell single-determinant wave functions.