Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

65
The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
65
Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

22.3K
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...
22.3K
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

11.6K
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,...
11.6K
Reaction Quotient02:35

Reaction Quotient

55.4K
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
55.4K
Chemical Reactions02:26

Chemical Reactions

14.1K
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. However, in...
14.1K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

13.8K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
13.8K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Food systems transformation would reshape global agriculture.

Nature·2026
Same author

Neighbouring group participation hindered by force as a molecular design for covalent catch bonds.

Nature communications·2026
Same author

How fluorine substituents strengthen aryl C-H bonds.

Chemical science·2026
Same author

Beyond the two-conformer model: boat conformers provide stereoselectivity in S<sub>N</sub>1-type glycosylations of <i>manno</i>-type donors.

Chemical science·2026
Same author

Cooperative reactivity of halomethanes and -silanes at an A-frame complex: transannular addition <i>versus</i> bridging tetrylenes.

Chemical science·2026
Same author

Ozone pollution reduction partially offsets the negative impact of climate change mitigation efforts on global hunger.

Nature food·2026

Related Experiment Video

Updated: Mar 29, 2026

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

18.7K

Reaction Coordinates and the Transition-Vector Approximation to the IRC.

Willem-Jan van Zeist1, Anton H Koers1, Lando P Wolters1

  • 1Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

Journal of Chemical Theory and Computation
|December 2, 2015
PubMed
Summary

Choosing the right reaction coordinate is crucial for visualizing potential energy surfaces (PES) in chemical reactions. This study analyzes various coordinates for palladium-catalyzed oxidative additions, offering insights into reaction mechanisms.

More Related Videos

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.5K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Related Experiment Videos

Last Updated: Mar 29, 2026

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

18.7K
Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
09:42

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes

Published on: January 16, 2016

9.5K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Area of Science:

  • Chemical Dynamics
  • Computational Chemistry
  • Reaction Mechanism Analysis

Background:

  • The visualization of chemical reaction pathways, particularly potential energy surfaces (PES), is highly dependent on the chosen reaction coordinate.
  • Selecting an optimal reaction coordinate is critical for accurately interpreting reaction mechanisms and comparing different reactions.

Purpose of the Study:

  • To investigate how different reaction coordinates influence the appearance of the PES for prototypical oxidative addition reactions.
  • To identify criteria for selecting the most suitable reaction coordinate for comparative reaction analysis.
  • To evaluate the transition vector (TV) as an efficient approximation for the intrinsic reaction coordinate (IRC).

Main Methods:

  • Analysis of multiple reaction coordinates for model oxidative addition reactions of C-X bonds to palladium.
  • Comparison of potential energy surface (PES) representations generated using different reaction coordinates.
  • Evaluation of the transition vector (TV) as a computationally efficient approximation for the intrinsic reaction coordinate (IRC).

Main Results:

  • Different reaction coordinates significantly alter the appearance of the potential energy surface (PES).
  • Specific qualities of a reaction coordinate can be identified to enhance the comparison and analysis of reaction pathways.
  • The transition vector (TV) serves as a computationally efficient approximation for the intrinsic reaction coordinate (IRC) near the transition state.

Conclusions:

  • The choice of reaction coordinate profoundly impacts the interpretation of reaction dynamics and PES.
  • The transition vector (TV) offers a practical and computationally inexpensive alternative to full IRC calculations for understanding transition state behavior.
  • This work provides a framework for selecting optimal reaction coordinates to elucidate essential features of chemical reactions.