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Reaction Rate02:53

Reaction Rate

53.1K
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.
The mathematical representation of the change in the concentration of reactants and products, over time, is the rate...
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Predicting Reaction Outcomes02:24

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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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Polarimetry finds application in chemical kinetics to measure the concentration and reaction kinetics of optically active substances during a chemical reaction. Optically active substances have the capability of rotating the plane of polarization of linearly polarized light passing through them—a feature called optical rotation. Optical activity is attributed to the molecular structure of substances. Normal monochromatic light is unpolarized and possesses oscillations of the electrical...
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In an SN2 reaction, the reaction rate depends on both the type of nucleophile and the substrate. A hindered tertiary alkyl halide is practically inert to the SN2 mechanism despite using a strong nucleophile.
However, Sir Christopher Ingold and Edward D. Hughes, who studied the kinetics of various nucleophilic substitution reactions, noticed that a tertiary alkyl halide does undergo a nucleophilic substitution reaction in the presence of a weak nucleophile. While studying the substitution...
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Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
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Kinetic Studies and Significance
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a...
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A Web Tool for Generating High Quality Machine-readable Biological Pathways
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Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application.

Jan P Unsleber1

  • 1Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

Journal of Chemical Information and Modeling
|May 22, 2023
PubMed
Summary
This summary is machine-generated.

Simple reaction templates accelerate autonomous chemical exploration by guiding searches, saving time and resources. This method efficiently navigates complex reaction networks, making data generation more cost-effective.

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Area of Science:

  • Computational Chemistry
  • Chemical Informatics
  • Materials Science

Background:

  • Autonomous exploration of chemical reaction networks generates extensive data but risks inefficient searches.
  • Unconstrained explorations can become trapped in irrelevant network regions, demanding significant computational and human analysis time.
  • Current methods often require extensive human intervention and computational resources, limiting feasibility.

Purpose of the Study:

  • To introduce a method using simple reaction templates to guide autonomous chemical reaction network exploration.
  • To improve the efficiency and cost-effectiveness of generating chemical data through informed exploration.
  • To demonstrate a filtering mechanism for autonomous investigations based on chemical knowledge.

Main Methods:

  • Development of reaction templates based on molecular graph representations.
  • Implementation of a filtering mechanism to guide autonomous reaction network searches.
  • Application of the method to a polymerization reaction case study.

Main Results:

  • Reaction templates significantly accelerate the exploration of chemical reaction networks.
  • The proposed method enhances cost-effectiveness by reducing unnecessary computations.
  • Demonstrated successful application in guiding exploration for polymerization reactions.

Conclusions:

  • Simple reaction templates effectively transfer chemical knowledge into autonomous exploration strategies.
  • This approach overcomes limitations of unconstrained autonomous searches, improving efficiency.
  • The method offers a practical solution for accelerating chemical discovery and data generation.