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Related Concept Videos

Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

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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.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
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Radical Reactivity: Overview01:11

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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 Halogenation: Stereochemistry01:33

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Stereochemistry is the study of the different spatial arrangements of atoms in a given molecule. The stereochemistry of radical halogenations can be understood from three different situations:
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π Molecular Orbitals of the Allyl Radical01:27

π Molecular Orbitals of the Allyl Radical

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Allyl radicals are three-carbon conjugated systems. They are readily formed as intermediates in halogenation reactions of alkenes involving the addition of halogen to the allylic carbon instead of the double bond. As seen in allyl cations and anions, each of the three sp2-hybridized carbon atoms in allyl radicals has an unhybridized p orbital. These orbitals combine to give three π molecular orbitals.
The allyl systems have identical molecular orbitals but differ in the number of π electrons....
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Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals01:17

Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals

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Ideally, an unpaired electron shows a single peak in the EPR spectrum due to the transition between the two spin energy states. However, coupling interactions can occur between the spins of the unpaired electron and any neighboring spin-active nuclei. This hyperfine coupling results in hyperfine splitting, where the EPR signal is split into multiplets. The signals split into 2nI + 1 peaks, where n is the number of equivalent nuclei and I is the nuclear spin. These splitting patterns provide...
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Radical Formation: Addition00:47

Radical Formation: Addition

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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.
Similar to charge conservation in chemical reactions, spin conservation is implicit for radical reactions. Accordingly, the product formed must possess an...
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Updated: Nov 18, 2025

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
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Theoretical Study on Third-Order Nonlinear Optical Properties for One-Hole-Doped Diradicaloids.

Wataru Yoshida1, Hiroshi Matsui2, Hajime Miyamoto1

  • 1Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.

ACS Omega
|February 8, 2021
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Summary

This study explores how open-shell character affects second hyperpolarizability (γ) in one-hole-doped diradicaloids. Results show γ can be tuned from negative to positive values, offering new design principles for materials.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Diradicaloids are molecules with significant open-shell character, influencing their electronic and optical properties.
  • Second hyperpolarizability (γ) is a key property for nonlinear optical (NLO) materials, but its control remains challenging.
  • Understanding the relationship between electronic structure and γ is crucial for designing novel NLO materials.

Purpose of the Study:

  • To investigate the correlation between open-shell character and longitudinal static second hyperpolarizability (γ) in one-hole-doped diradicaloids.
  • To explore the tunability of γ's sign and amplitude by controlling the open-shell character.
  • To elucidate the underlying electronic factors governing these relationships.

Main Methods:

  • Employed strong-correlated ab initio molecular orbital methods for accurate electronic structure calculations.
  • Utilized simple one-dimensional (1D) three-site two-electron (3s-2e) models to simplify and analyze the electronic interactions.
  • Examined specific one-hole-doped diradicaloids: H₃⁺, (CH₃)₃⁺, (SiH₃)₃⁺, and DTDA₃⁺.

Main Results:

  • For H₃⁺, γ is negative and its amplitude increases monotonically with open-shell character (yS).
  • For (CH₃)₃⁺, (SiH₃)₃⁺, and DTDA₃⁺, γ initially behaves like H₃⁺, then reaches a negative maximum, and subsequently transitions to large positive values with increasing yS.
  • Significant enhancements in γ amplitude (e.g., 24-fold for DTDA₃⁺) and sign inversions were observed at specific open-shell character values.

Conclusions:

  • The sign inversion and drastic amplitude changes in γ are attributed to differences in Coulomb interactions within the 1D 3s-2e model.
  • These findings provide a fundamental understanding of how open-shell character dictates γ in diradicaloids.
  • The study offers novel control guidelines for tuning the amplitude and sign of γ, paving the way for designing advanced NLO materials.