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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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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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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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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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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 Formation: Abstraction00:47

Radical Formation: Abstraction

4.4K
The electron of an atom can be abstracted from a compound by a relatively unstable radical to generate a new radical of relatively greater stability. For example, an initiator which forms radicals by homolysis can abstract a suitable species like a hydrogen atom or a halogen atom from a compound to generate a new radical. This ability of radicals to propagate by abstraction is a crucial feature of radical chain reactions.
Even though homolysis produces radicals, it is different from radical...
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Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
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Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems.

Masayoshi Nakano1,2, Kotaro Fukuda1, Soichi Ito1

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

The Journal of Physical Chemistry. A
|January 3, 2017
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New definitions reveal how electric fields and molecular structure tune diradical and ionic character in open-shell singlet systems. This control over electronic states could enable novel nonlinear optical responses.

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Area of Science:

  • Quantum Chemistry
  • Materials Science

Background:

  • Open-shell singlet systems exhibit complex electronic structures with both diradical and ionic characteristics.
  • Understanding and controlling these electronic natures are crucial for developing advanced materials with tunable properties.

Purpose of the Study:

  • To investigate the diradical and ionic natures of open-shell singlet systems using novel definitions and computational models.
  • To explore how external stimuli, such as electric fields and structural modifications, influence these electronic characters.

Main Methods:

  • Employed the valence configuration interaction (VCI) model with two electrons in two active orbitals.
  • Introduced new definitions for diradical and ionic characters and their densities.
  • Examined symmetric and asymmetric diradical models, diradicaloid diphenalenyl, graphene nanoflakes, and π-stacked phenalenyl-derivative dimers.

Main Results:

  • An external static electric field was found to decrease diradical character and induce ionic character in the ground state of diradicaloids.
  • Increasing intermonomer distance in B/N substituted phenalenyl dimers shifted the electronic state from open-shell singlet to closed-shell ionic.
  • The first excited state transformed from ionic to diradical-dominant with increasing electric field amplitude.

Conclusions:

  • External static electric fields and asymmetric substitution in π-dimers can effectively tune diradical/ionic characters.
  • These findings suggest a pathway to control nonlinear optical responses by manipulating the electronic states of diradicaloid systems.