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Related Concept Videos

Oxidation Numbers03:14

Oxidation Numbers

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In redox reactions, the transfer of electrons occurs between reacting species. Electron transfer is described by a hypothetical number called the oxidation number (or oxidation state). It represents the effective charge of an atom or element, which is assigned using a set of rules.
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Properties of Transition Metals02:58

Properties of Transition Metals

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Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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Balancing Redox Equations02:58

Balancing Redox Equations

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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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Ladder Diagrams: Redox Equilibria01:30

Ladder Diagrams: Redox Equilibria

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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

Redox Titration: Other Oxidizing and Reducing Agents

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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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Oxidation-Reduction Reactions03:11

Oxidation-Reduction Reactions

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Oxidation–Reduction Reactions
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Effective Oxidation State Analysis for Solids.

Gerard Comas-Vilà1, Leila Pujal1,2, Alberto Otero-de-la-Roza3

  • 1Institut de Química Computacional i Catàlisi i Departament de Química of Computational Chemistry and Catalysis, Chemistry Department, University of Girona, Montilivi Campus, Girona, Catalonia 17003, Spain.

Journal of Chemical Theory and Computation
|July 3, 2025
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Summary
This summary is machine-generated.

This study generalizes the effective oxidation state (EOS) method for solid-state calculations using Quantum Theory of Atoms in Molecules (QTAIM). The new approach accurately assigns oxidation states in diverse solid materials.

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Area of Science:

  • Solid-state chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Accurate assignment of oxidation states is crucial for understanding chemical bonding and properties in solids.
  • Existing methods may have limitations in complex solid-state systems.

Purpose of the Study:

  • To generalize the effective oxidation state (EOS) method for application in solid-state calculations.
  • To develop a robust scheme for assigning oxidation states from wave function analysis.

Main Methods:

  • Implementation of the EOS method within the Quantum Theory of Atoms in Molecules (QTAIM) framework.
  • Utilization of atomic overlap matrices (AOM) expressed via maximally localized Wannier functions (MLWFs).

Main Results:

  • The generalized EOS method is shown to be applicable to a wide range of solid types.
  • Successful application to ionic solids, molecular crystals, metal oxides, perovskites, hydrides, and high-pressure systems.

Conclusions:

  • The developed method provides a reliable way to determine oxidation states in solid-state materials.
  • This advancement facilitates deeper insights into chemical bonding and electronic structure of diverse solids.