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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: 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

2.2K
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 Anti-Markovnikov Addition to Alkenes: Overview01:25

Radical Anti-Markovnikov Addition to Alkenes: Overview

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The addition of hydrogen bromide to alkenes in the presence of hydroperoxides or peroxides proceeds via an anti-Markovnikov pathway and yields alkyl bromides.
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Radical Anti-Markovnikov Addition to Alkenes: Mechanism01:17

Radical Anti-Markovnikov Addition to Alkenes: Mechanism

4.1K
The reaction of hydrogen bromide with alkenes in the presence of hydroperoxides or peroxides proceeds via anti-Markovnikov addition. The radical chain reaction comprises initiation, propagation, and termination steps.
The mechanism starts with chain initiation, which involves two steps. In the first chain initiation step, a weak peroxide bond is homolytically cleaved upon mild heating to form two alkoxy radicals. In the second initiation step, a hydrogen atom is abstracted by the alkoxy...
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Radical Anti-Markovnikov Addition to Alkenes: Thermodynamics01:32

Radical Anti-Markovnikov Addition to Alkenes: Thermodynamics

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The anti-Markovnikov addition of hydrogen halides to an alkene is thermodynamically feasible only with HBr. The radical addition reaction with other hydrogen halides like HCl and HI is thermodynamically unfavorable.
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Related Experiment Video

Updated: Sep 20, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Minimal Active Space for Diradicals Using Multistate Density Functional Theory.

Jingting Han1, Ruoqi Zhao1,2, Yujie Guo1

  • 1Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China.

Molecules (Basel, Switzerland)
|June 10, 2022
PubMed
Summary
This summary is machine-generated.

Multistate density functional theory (MSDFT) with minimal active spaces accurately models singlet diradical energies and reactivity. This approach aids in understanding bond dissociation and hydrogen-atom transfer reactions.

Keywords:
MSDFTdiradicalsminimal active space (MAS)singlet-triplet-energy gap

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Singlet diradicals present complex electronic structures and reactivity challenges.
  • Accurate modeling requires capturing multi-state electronic interactions.

Purpose of the Study:

  • To explore the electronic structure and reactivity of singlet diradicals using MSDFT.
  • To demonstrate the efficacy of a minimal active space approach.
  • To provide a framework for studying chemical reactions involving diradicals.

Main Methods:

  • Utilizing multistate density functional theory (MSDFT).
  • Employing a minimal active space of two electrons in two orbitals.
  • Implementing block-localized Kohn-Sham density functional theory for orbital optimization.
  • Applying nonorthogonal state interactions (NOSIs) for diabatic representation.

Main Results:

  • A minimal active space is sufficient for accurate relative energy calculations of singlet and triplet states.
  • MSDFT with NOSIs effectively models bond dissociation and hydrogen-atom transfer.
  • Closed-shell diradicals exhibit higher reactivity than open-shell ones due to enhanced diabatic coupling.

Conclusions:

  • MSDFT with a minimal active space provides a robust method for studying diradical systems.
  • The diabatic representation is valuable for defining reaction coordinates in condensed-phase simulations.
  • This computational approach facilitates the understanding of electron and proton transfer mechanisms.