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Related Concept Videos

Chemical Reactions02:26

Chemical Reactions

9.1K
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.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts.
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Chemical Reactions01:19

Chemical Reactions

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A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
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Energy Diagrams, Transition States, and Intermediates02:13

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Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
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Radical Reactivity: Overview01:11

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Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
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Factors Influencing the Rate of Chemical Reactions01:22

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A variety of factors influence the rate of chemical reactions. For a chemical reaction to happen, atoms must collide with enough energy to overcome the repulsion between their electrons. This energy is called activation energy. Factors influencing the rate of reaction either lower the activation energy or increase the likelihood of a successful collision.
Concentration and Pressure:
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The presence of electron-donating, electron-withdrawing, or conjugating groups adjacent to a radical center, imparts electronic stabilization to the radicals. Examples of such electronically-stabilized radicals are triphenylmethyl, tetramethylpiperidine‐N‐oxide, and 2,2‐diphenyl‐1‐picrylhydrazyl. These radicals are remarkably stable and are known as persistent radicals. Some of the persistent radicals can even be isolated and purified.
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Studying chemical reactivity in a virtual environment.

Moritz P Haag1, Markus Reiher

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Chemists can now intuitively explore complex chemical reactions using interactive virtual environments. This approach aids in understanding reaction pathways and transition structures, overcoming computational challenges.

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Area of Science:

  • Computational Chemistry
  • Chemical Reactivity Theory

Background:

  • Chemical reactivity is governed by high-dimensional potential energy (hyper)surfaces, making exploration difficult for large systems.
  • Current methods struggle with efficient sampling and identifying minimum energy reaction paths due to computational expense and lack of intuitive tools.

Purpose of the Study:

  • To reintroduce chemists' intuition into the process of exploring chemical reactivity within a virtual environment.
  • To develop intuitive tools and provide immediate feedback for manipulating reactive systems during exploration.

Main Methods:

  • Analysis of modern semi-empirical methods suitable for interactive chemical reactivity studies.
  • Detailed elaboration on the immersion process for chemists into virtual exploratory environments.
  • Careful analysis of manual structure manipulations for physical meaning and chemical relevance.

Main Results:

  • Demonstration of how chemists can be actively involved in exploring complex reaction pathways.
  • Identification of suitable semi-empirical methods for real-time reactivity analysis.
  • Establishment of theoretical foundations for interpreting interactive reactivity exploration.

Conclusions:

  • Interactive virtual environments with intuitive tools can significantly enhance the exploration of chemical reactivity.
  • The proposed approach bridges the gap between computational cost and the need for expert chemical intuition.
  • This work lays the groundwork for more efficient and insightful studies of chemical reactions.