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Related Concept Videos

Relative Reactivity of Carboxylic Acid Derivatives01:13

Relative Reactivity of Carboxylic Acid Derivatives

Carboxylic acid derivatives such as acid halides, anhydrides, esters, and amides undergo nucleophilic acyl substitution reactions with varying degrees of reactivity.
A key factor in assessing the reactivity of the acid derivatives is the basicity of the substituent or the leaving group. The lower the basicity of the leaving group, the higher the reactivity of the derivative. The basicity of the leaving group follows this order:
Halide ions < Acyloxy ions < Alkoxy ions < Amine ions
Radical Reactivity: Electrophilic Radicals01:02

Radical Reactivity: Electrophilic Radicals

Radicals adjacent to electron‐withdrawing groups are called electrophilic radicals. These radicals readily react with nucleophilic alkenes. For example, the malonate radical, in which the radical center is flanked by two electron‐withdrawing groups, reacts readily with butyl vinyl ether, which consists of an electron‐donating oxygen substituent. The reaction between electrophilic malonate radical and nucleophilic vinyl ether is favored because the radical has a low‐energy SOMO, which interacts...
Controlled-Potential Coulometry: Electrolytic Methods01:17

Controlled-Potential Coulometry: Electrolytic Methods

Controlled-potential coulometry, also known as potentiostatic coulometry, employs a three-electrode system in which the working electrode's potential is precisely regulated using a potentiostat. Platinum working electrodes are utilized for positive potentials, while mercury pool electrodes are favored for extremely negative potentials. The platinum counter electrode is separated from the analyte using a membrane or salt bridge to avoid interference in the analysis.
The chosen potential ensures...
Radical Reactivity: Overview01:11

Radical Reactivity: Overview

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 molecule. These three...
Redox Reactions01:24

Redox Reactions

Oxidation-reduction or redox reactions involve the transfer of electrons from one molecule or atom to another. When an atom gains an electron, another atom must lose an electron, meaning oxidation and reduction must occur together. Since the redox occurs in pairs, the atom that gets oxidized is also called the reducing agent or reductant, and the atom that is reduced is also called the oxidizing agent or oxidant. A straightforward way to remember the definitions of oxidation and reduction is...
Standard Electrode Potentials03:02

Standard Electrode Potentials

On comparing the reactivity of silver and lead, it is observed that the two ionic species, Ag+ (aq) and Pb2+ (aq), show a difference in their redox reactivity towards copper: the silver ion undergoes spontaneous reduction, while the lead ion does not. This relative redox activity can be easily quantified in electrochemical cells by a property called cell potential. This property is commonly known as cell voltage in electrochemistry, and it is a measure of the energy which accompanies the charge...

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Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
11:44

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds

Published on: October 18, 2018

Analytical carbon-oxygen reactive potential.

A Kutana1, K P Giapis

  • 1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.

The Journal of Chemical Physics
|June 24, 2008
PubMed
Summary
This summary is machine-generated.

A new reactive empirical potential models carbon-oxygen bonds using environment-dependent strengths. This potential accurately simulates the oxidative unzipping of graphene and carbon nanotubes, showing faster unzipping for nanotubes.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Developing accurate reactive potentials is crucial for simulating chemical reactions at the atomic scale.
  • Existing potentials often use simplified bond order parameters, limiting their accuracy for complex systems like carbon-oxygen interactions.

Purpose of the Study:

  • To introduce a novel reactive empirical potential for the carbon-oxygen system with environment-dependent bond characteristics.
  • To improve the simulation accuracy of oxidative processes involving carbon nanostructures.

Main Methods:

  • Developed a reactive empirical potential using three adjustable parameters (strength, length, force constant) for carbon-oxygen bonds.
  • Calibrated potential parameters by fitting to density functional theory results.
  • Simulated the oxidative unzipping of graphene sheets and carbon nanotubes.

Main Results:

  • The new potential successfully reproduces density functional theory predictions for oxidative unzipping.
  • Simulations confirm that adsorbed oxygen atoms unzipping graphene sheets.
  • Carbon nanotubes with external oxygen atoms exhibit significantly faster unzipping rates compared to flat graphene sheets.

Conclusions:

  • The developed reactive empirical potential offers a more nuanced and accurate description of carbon-oxygen interactions.
  • The findings highlight the distinct reactivity of carbon nanotubes versus graphene sheets in oxidative environments.
  • This potential can be valuable for future simulations of material degradation and functionalization.