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Related Concept Videos

SN2 Reaction: Kinetics02:14

SN2 Reaction: Kinetics

9.0K
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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Multi-Step Reactions02:31

Multi-Step Reactions

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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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SN1 Reaction: Kinetics02:05

SN1 Reaction: Kinetics

8.3K
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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Dynamic Equilibrium02:20

Dynamic Equilibrium

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A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
57.3K
SN2 Reaction: Transition State02:26

SN2 Reaction: Transition State

10.5K
An SN2 reaction of an alkyl halide is a single-step process in which bond formation between the nucleophile and the substrate and bond breaking between the substrate and the halide occurs simultaneously through a transition state without forming an intermediate.
When the nucleophile approaches the electrophilic carbon with its lone pairs, the halide acts as a leaving group and moves away with the electron-pair bonded to the carbon. Dotted partial bonds represent the bonds being formed or broken...
10.5K
Reaction Mechanisms03:06

Reaction Mechanisms

27.6K
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.
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
27.6K

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Ammonia Synthesis at Low Pressure
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Mode-specific dynamics in multichannel reaction NH+ + H2.

Weiliang Shi1, Kun Wang1, Ping Zhang1

  • 1Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi'an, 710127, P. R. China. yule@nwu.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|September 7, 2021
PubMed
Summary

Investigating the NH+ + H2 reaction, this study reveals how vibrational and rotational excitation influences different reaction pathways. Rotational excitation of NH+ significantly boosts hydrogen transfer reactions, while vibrational excitation inhibits them.

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Area of Science:

  • Chemical Kinetics
  • Molecular Dynamics
  • Quantum Chemistry

Background:

  • Understanding ion-molecule reactions is crucial in astrochemistry and plasma physics.
  • The NH+ + H2 system is a key model for studying complex reaction dynamics.

Purpose of the Study:

  • To investigate the vibrational- and rotational-mode specificity of the multichannel NH+ + H2 reaction.
  • To analyze the influence of reactant excitation on different reaction pathways and mechanisms.

Main Methods:

  • Utilized an initial state selected quasi-classical trajectory method on an ab initio-based global potential energy surface.
  • Employed isometric feature mapping and k-means clustering for trajectory analysis.

Main Results:

  • Vibrational and rotational excitation of NH+ promotes bond-breaking reactions (R1 and R4) but reduces proton-transfer (R2) at low energies.
  • Rotational excitation of NH+ significantly enhances the hydrogen-transfer reaction (R3), while vibrational excitation inhibits it.
  • H2 reactant motion enhances reactivity but does not alter the mechanism of R3.

Conclusions:

  • The study elucidates the mode-specific effects on the NH+ + H2 reaction dynamics.
  • The combination of isometric feature mapping and k-means clustering is effective for reaction dynamics studies.