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Related Concept Videos

Chemical Reactions01:19

Chemical Reactions

81.8K
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
A chemical reaction takes starting materials—the reactants—and changes them...
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Chemical Reactions02:26

Chemical Reactions

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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.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts.
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Radical Reactivity: Overview01:11

Radical Reactivity: Overview

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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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Introduction to Chemical Reactions01:23

Introduction to Chemical Reactions

10.8K
All chemical reactions begin with a reactant, the general term for one or more substances entering the reaction. Sodium and chloride ions, for example, are the reactants in the production of table salt. One or more substances produced by a chemical reaction are called the product. Chemical reactions follow the law of conservation of mass, which means that matter cannot be created nor destroyed in a chemical reaction. The components of the reactants—the number of atoms and the...
10.8K
Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

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Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
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Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

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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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A Web Tool for Generating High Quality Machine-readable Biological Pathways
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A Web Tool for Generating High Quality Machine-readable Biological Pathways

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Interactive chemical reactivity exploration.

Moritz P Haag1, Alain C Vaucher, Maël Bosson

  • 1ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland).

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 11, 2014
PubMed
Summary
This summary is machine-generated.

Chemists can now intuitively explore complex molecular reactions using a haptic device. This interactive method aids in discovering transition states and intermediates, overcoming limitations of automated searches.

Keywords:
chemical reactivityhaptic quantum chemistryinteractive quantum chemistrypotential energy surfacesreal-time quantum chemistry

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Area of Science:

  • Computational Chemistry
  • Chemical Physics
  • Molecular Modeling

Background:

  • Elucidating chemical reactivity in large molecular systems remains a significant challenge.
  • Automated search methods for reaction intermediates and transition states can fail due to high-dimensional potential energy surfaces.

Purpose of the Study:

  • To introduce a novel interactive approach for exploring chemical reactivity.
  • To integrate chemists' intuition directly into the computational search process for molecular structures.

Main Methods:

  • Utilizing a haptic pointer device with force feedback for direct 3D structure manipulation.
  • Simultaneously perceiving quantum mechanical responses as forces during structural modifications.
  • Implementing interactive reactivity exploration concepts within the samson programming environment.

Main Results:

  • Demonstrated a method for interactive chemical reactivity exploration.
  • Successfully integrated human intuition into the search for complex molecular structures.
  • Overcame technical challenges associated with real-time quantum mechanical feedback.

Conclusions:

  • Interactive exploration enhances the discovery of reaction pathways in complex molecular assemblies.
  • This approach offers a powerful alternative to traditional black-box search methods.
  • The developed concepts are implemented and available in the samson programming environment.