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Related Concept Videos

Redox Equilibria: Overview01:23

Redox Equilibria: Overview

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A reduction-oxidation reaction is commonly called a redox reaction. In a redox reaction, electrons are transferred from one species to another rather than being shared between or among atoms. The reducing agent or reductant is the species that loses electrons and gets oxidized in the process. The species that gains electrons and gets reduced in the process is the oxidizing agent or oxidant. Redox reactions are represented as two separate equations called half-reactions, where one equation...
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Redox Titration: Overview01:21

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Redox titration is a chemical analysis technique used to determine the concentration of an unknown substance by measuring the electron transfer in a redox (reduction-oxidation) reaction. The process involves gradually adding a titrant with a known concentration of an oxidizing or reducing agent, to the analyte, the solution with an unknown concentration, until reaching the endpoint, which indicates the completion of the reaction between the two substances. Ensuring the analyte is in a single...
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Ladder Diagrams: Redox Equilibria01:30

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Ladder diagrams are useful tools for understanding redox equilibrium reactions, especially the effects of concentration changes on the electrochemical potential of the reaction. The vertical axis in the redox ladder diagrams represents the electrochemical potential, E. The area of predominance is demarcated using the Nernst equation.
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
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Redox Titration: Other Oxidizing and Reducing Agents01:26

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Besides iodine, other oxidizing or reducing agents can serve as titrants in redox titrations. Common oxidizing titrants include KMnO4, cerium(IV), and K2Cr2O7. The choice of oxidizing titrants depends on factors like stability, cost, analyte strength, and reaction rate between the analyte and titrant. KMnO4 is a strong oxidizing titrant that reduces from Mn(VII) to Mn(II) in a highly acidic solution, simultaneously oxidizing the analyte to a higher oxidation state. In this case, KMnO4 acts as a...
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Balancing Redox Equations02:58

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Electrochemistry is the science involved in the interconversion of electrical and chemical reactions. Such reactions are called reduction-oxidation, or redox reactions. These important reactions are defined by changes in oxidation states for one or more reactant elements and include a subset of reactions involving the transfer of electrons between reactant species. Electrochemistry as a field has evolved to yield sufficient insights on the fundamental principles of redox chemistry and multiple...
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Oxidation-Reduction Reactions03:11

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Oxidation–Reduction Reactions
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Related Experiment Video

Updated: Sep 15, 2025

EPR Monitored Redox Titration of the Cofactors of Saccharomyces cerevisiae Nar1
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Effects of Conformational Sampling on Computing Redox Properties Using Linear Response Approach.

Suman Maity1, Ronit Sarangi1, Atanu Acharya1,2

  • 1Department of Chemistry, Syracuse University, Syracuse, New York 13244, United States.

The Journal of Physical Chemistry. B
|July 14, 2025
PubMed
Summary
This summary is machine-generated.

Calculating redox properties of small molecules using molecular mechanics (MM) and quantum mechanics/molecular mechanics (QM/MM) simulations revealed significant differences. MM sampling, when corrected, may offer a computationally efficient alternative to QM/MM for redox potential calculations.

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Area of Science:

  • Computational Chemistry
  • Biophysical Chemistry
  • Quantum Chemistry

Background:

  • Redox processes are fundamental in chemical and biochemical reactions.
  • Linear response approximation (LRA) is a common method for calculating redox free energy changes.
  • Accurate LRA requires balancing computational cost with precise conformational and energy-gap sampling.

Purpose of the Study:

  • To evaluate the impact of different conformational sampling strategies on redox property calculations.
  • To compare molecular mechanics (MM) and hybrid quantum mechanics/molecular mechanics (QM/MM) simulations for redox potential determination.
  • To assess the influence of QM region size in QM/MM simulations on redox behavior.

Main Methods:

  • Conformational sampling using both MM and QM/MM simulations for small, biologically relevant redox-active molecules in aqueous solution.
  • Calculation of one-electron oxidation free energies and potentials.
  • Systematic variation of the quantum mechanical (QM) region size within QM/MM simulations.

Main Results:

  • A consistent difference of approximately 0.2-0.4 V in the free energy of oxidation and oxidation potential was observed between QM/MM and MM sampling methods.
  • The choice of sampling strategy (MM vs. QM/MM) significantly impacts calculated redox properties.
  • QM/MM energy-gap sampling variations showed an effect on overall redox behavior.

Conclusions:

  • Computationally less expensive MM sampling can be adequate for calculating redox properties of small molecules.
  • A system-specific correction factor is recommended when using MM sampling for accurate redox potential prediction.
  • This finding suggests a more efficient computational approach for studying redox-active molecules.