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Related Concept Videos

SN2 Reaction: Transition State02:26

SN2 Reaction: Transition State

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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...
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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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Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

37
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...
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SN2 Reaction: Mechanism02:27

SN2 Reaction: Mechanism

18.0K
The kinetic studies of SN2 reactions suggest an essential feature of its mechanism: it is a single-step process without intermediates. Here, both the nucleophile and the substrate participate in the rate-determining step.
The presence of the more electronegative halogen in the substrate creates a polarized carbon-halide bond. The halide pulls the electron cloud generating an electrophilic center at the carbon atom. Thus, the carbon atom carries a partial positive charge while the halide has a...
18.0K
Radical Reactivity: Overview01:11

Radical Reactivity: Overview

2.9K
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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Heterogeneous Catalysis01:22

Heterogeneous Catalysis

41
Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
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Reliable and efficient reaction path and transition state finding for surface reactions with the growing string

Mina Jafari1, Paul M Zimmerman1

  • 1Department of Chemistry, University of Michigan, 930 N. University Ave, Ann Arbor, Michigan, 48109.

Journal of Computational Chemistry
|January 29, 2017
PubMed
Summary

A new surface growing string method accelerates reaction path optimization for surface chemistry. This computational method is faster and more reliable than existing techniques, enabling new discoveries in surface reactions.

Keywords:
atomic layer depositiongrowing string methodsurface chemistrytitanium nitridetransition states

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Area of Science:

  • Computational chemistry
  • Surface science
  • Chemical reaction dynamics

Background:

  • Optimizing transition states and reaction paths computationally is challenging.
  • The growing string method is effective for gas-phase reactions but not surface chemistry.
  • Standard internal coordinates struggle with surface atoms having high coordination numbers.

Purpose of the Study:

  • Develop new methods for fast and accurate surface reaction path optimization.
  • Adapt the growing string method for complex surface chemistry.
  • Benchmark the new method against existing techniques.

Main Methods:

  • Implemented double-ended and single-ended growing string methods using a hybrid coordinate system.
  • Benchmarked against the climbing image-nudged elastic band method for 43 elementary surface reactions.
  • Utilized a unique single-ended search capability for explorative pathway discovery.

Main Results:

  • The surface growing string method is at least 45% faster than the climbing image-nudged elastic band method.
  • The new method shows improved convergence over the climbing image-nudged elastic band method.
  • Uncovered the mechanism for atomic layer deposition of TiN on Cu(111) for the first time.

Conclusions:

  • The surface growing string method offers a faster, more reliable approach to surface reaction studies.
  • The single-ended search feature enables simultaneous discovery of intermediates, transition states, and paths.
  • Revealed a detailed mechanism for TiN atomic layer deposition involving hydrogen transfer and H-bond stabilization.