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Related Concept Videos

Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

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Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
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The Small x Assumption02:20

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If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration.  This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
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Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
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Chemical Reactions02:26

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A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
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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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Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

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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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Generic Protocol for Optimization of Heterologous Protein Production Using Automated Microbioreactor Technology
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Reaction Optimization for Greener Chemistry with a Comprehensive Spreadsheet Tool.

Daniel M Day1, Thomas J Farmer1, Joe Granelli1

  • 1Green Chemistry Centre of Excellence, Department of Chemistry, University of York, Heslington YO10 5DD, UK.

Molecules (Basel, Switzerland)
|December 11, 2022
PubMed
Summary

This study introduces a spreadsheet tool for optimizing chemical reactions using green chemistry principles. It aids in predicting reaction performance and calculating green metrics, facilitating safer and more efficient chemical research.

Keywords:
Michael additionVariable Time Normalization Analysisgreen chemistrygreen metricskineticssolvents

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Area of Science:

  • Chemistry
  • Chemical Engineering
  • Environmental Science

Background:

  • Green chemistry prioritizes safer chemicals, waste reduction, and efficiency in chemical processes.
  • Integrating green chemistry early in research is crucial for sustainable development.

Purpose of the Study:

  • To present a computational tool for analyzing and optimizing chemical reactions with a focus on green chemistry.
  • To enable in silico exploration of reaction conditions and prediction of outcomes before experimental work.

Main Methods:

  • Utilized Variable Time Normalization Analysis (VTNA) for reaction kinetics interpretation.
  • Employed linear solvation energy relationships (LSER) to understand solvent effects.
  • Developed a method to calculate solvent greenness and overall green chemistry metrics.

Main Results:

  • The tool was validated using literature case studies, including aza-Michael addition, Michael addition, and amidation reactions.
  • Accurate predictions of reaction performance and product conversions were achieved.
  • Demonstrated the ability to calculate and improve green chemistry metrics for studied reactions.

Conclusions:

  • The presented analytical package enables comprehensive examination and optimization of chemical reactions.
  • Facilitates understanding and control of variables influencing reaction chemistry for greener outcomes.
  • Supports the application of green chemistry principles in both research and educational settings.