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The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as
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The rate of reaction is the change in the amount of a reactant or product per unit time. Reaction rates are therefore determined by measuring the time dependence of some property that can be related to reactant or product amounts. Rates of reactions that consume or produce gaseous substances, for example, are conveniently determined by measuring changes in volume or pressure.
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Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
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Related Experiment Video

Updated: Jan 16, 2026

An Inverse Analysis Approach to the Characterization of Chemical Transport in Paints
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Quantification of Reaction Barriers Under Diffusion Controlled Conditions.

Martin M Maehr1, Radu A Talmazan1, Maren Podewitz1

  • 1Institute of Materials Chemistry, TU Wien, Vienna, Austria.

Journal of Computational Chemistry
|September 27, 2025
PubMed
Summary
This summary is machine-generated.

We developed a cost-efficient quantum chemistry method to model entropy barriers in diffusion-controlled reactions, revealing transition states on the free energy surface.

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Area of Science:

  • Quantum chemistry
  • Chemical kinetics
  • Computational chemistry

Background:

  • Diffusion-controlled reactions typically show barrierless electronic energy profiles.
  • Entropy increases during these reactions, creating a free energy barrier not captured by standard models.

Purpose of the Study:

  • To develop a cost-efficient method for modeling entropy barriers in diffusion-controlled reactions.
  • To accurately represent the free energy surface, including transition states.

Main Methods:

  • Tracking changes in chemical bonding using quantum chemical descriptors.
  • Defining a cutoff for entropy gain to model its onset along the reaction path.
  • Employing a sigmoid fit function to model entropy changes and identify transition states.

Main Results:

  • Successfully modeled the onset of entropy gain during diffusion-controlled reactions.
  • Obtained a transition state on the free energy surface by incorporating entropy effects.
  • Developed a robust methodology applicable to diverse organic and inorganic complexes.

Conclusions:

  • The new method accurately captures entropy's role in diffusion-controlled reactions.
  • This approach provides a more complete understanding of reaction mechanisms and energy landscapes.
  • The methodology is versatile and applicable across various chemical systems.