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Related Concept Videos

Radical Autoxidation01:20

Radical Autoxidation

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The oxidation of an organic compound in the presence of air or oxygen is called autoxidation. For example, cumene reacts with oxygen to form hydroperoxide. Autoxidation involves initiation, propagation, and termination steps. Many organic compounds are susceptible to autoxidation—especially ethers in the presence of oxygen, which form hydroperoxides. Even though this reaction is slow, old ether bottles contain small amounts of peroxide, which leads to laboratory explosions during ether...
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Radical Formation: Homolysis00:54

Radical Formation: Homolysis

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A bond is formed between two atoms by sharing two electrons. When this bond is broken by supplying sufficient energy, either two electrons can be taken up by one atom forming ions by the cleavage called heterolysis, or the two electrons are shared by two atoms, with one each creating radicals by the cleavage called homolysis.
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Hydroboration-Oxidation of Alkenes03:08

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In addition to the oxymercuration–demercuration method, which converts the alkenes to alcohols with Markovnikov orientation, a complementary hydroboration-oxidation method yields the anti-Markovnikov product. The hydroboration reaction, discovered in 1959 by H.C. Brown, involves the addition of a B–H bond of borane to an alkene giving an organoborane intermediate. The oxidation of this intermediate with basic hydrogen peroxide forms an alcohol.
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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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Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide02:44

Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide

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Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.
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Oxidation of Alkenes: Anti Dihydroxylation with Peroxy Acids02:04

Oxidation of Alkenes: Anti Dihydroxylation with Peroxy Acids

5.6K
Diols are compounds with two hydroxyl groups. In addition to syn dihydroxylation, diols can also be synthesized through the process of anti dihydroxylation. The process involves treating an alkene with a peroxycarboxylic acid to form an epoxide. Epoxides are highly strained three-membered rings with oxygen and two carbons occupying the corners of an equilateral triangle. This step is followed by ring-opening of the epoxide in the presence of an aqueous acid to give a trans diol.
5.6K
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  11. Role Of Hydroxyl Radical In The Degradation Of Ato: Dft Study.
  1. Home
  3. Research Domains
  5. Engineering
  7. Environmental Engineering
  9. Air Pollution Modelling And Control
  11. Role Of Hydroxyl Radical In The Degradation Of Ato: Dft Study.

Related Experiment Video

Monitoring Equilibrium Changes in RNA Structure by 'Peroxidative' and 'Oxidative' Hydroxyl Radical Footprinting
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Role of Hydroxyl Radical in the Degradation of ATO: DFT Study.

Liudmyla Sviatenko1, Leonid Gorb2,3, Jerzy Leszczynski1

  • 1Department of Chemistry, Physics & Atmospheric Sciences, Jackson State University, Jackson, Mississippi 39217, United States.

The Journal of Physical Chemistry. A
|November 19, 2024

View abstract on PubMed

Summary
This summary is machine-generated.

Hydroxyl radicals can break down 5-amino-1,2,4-triazol-3-one (ATO) in water. This computational study reveals multistep decomposition mechanisms, forming inorganic species and supporting ATO

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Enabling Real-Time Compensation in Fast Photochemical Oxidations of Proteins for the Determination of Protein Topography Changes
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Area of Science:

  • Environmental Chemistry
  • Computational Chemistry
  • Environmental Science

Background:

  • 5-nitro-1,2,4-triazol-3-one (NTO), an energetic material, is released into the environment.
  • NTO reduction yields 5-amino-1,2,4-triazol-3-one (ATO), a water-soluble intermediate.
  • Hydroxyl radicals, generated by sunlight, decompose organic pollutants in water.

Purpose of the Study:

  • Investigate hydroxyl radical-induced decomposition mechanisms of ATO in aqueous environments.
  • Determine the contribution of hydroxyl radical reactions to ATO's environmental degradation.
  • Provide computational insights into ATO's environmental fate.

Main Methods:

  • Computational study using the PCM(Pauling)/M06-2X/6-311++G(d,p) level of theory.
  • Detailed analysis of reaction pathways, activation energies, and exergonicity.
  • Modeling of multistep decomposition processes initiated by hydroxyl radical attack.

    • Main Results:

    • ATO decomposition is a multistep process initiated by hydrogen atom abstraction.
    • Intermediates undergo further H-abstraction, hydroxyl radical addition, and C-N bond cleavage.
    • Degradation products include nitrogen gas, ammonia, nitric acid, and carbon(IV) oxide.

    Conclusions:

    • Hydroxyl radical-mediated decomposition is a significant pathway for ATO environmental degradation.
    • Calculated activation energies and exergonicity support the proposed reaction mechanisms.
    • The study elucidates the transformation of ATO into low-weight inorganic species in aquatic systems.