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Related Concept Videos

Catalysis02:50

Catalysis

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The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
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Introduction to Mechanisms of Enzyme Catalysis01:13

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For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes...
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Heterogeneous Catalysis01:22

Heterogeneous Catalysis

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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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Reaction Mechanisms: Rate-limiting Step Approximation01:29

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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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E1 Reaction: Kinetics and Mechanism02:46

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Here, in contrast to the E2 reaction mechanism, we delve into the aspects of the E1 reaction mechanism, which has two steps: rate-limiting loss of the leaving group and abstraction of the beta hydrogen by a weak base. Typically, the experimental proof for the E1 mechanism is via kinetic studies or isotope studies. While the former demonstrates the first-order kinetics—the dependence of the reaction solely on substrate concentration—the latter proves the abstraction of hydrogen only...
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Computational Catalysis Using the Artificial Force Induced Reaction Method.

W M C Sameera1, Satoshi Maeda2, Keiji Morokuma1

  • 1Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto 606-8103, Japan.

Accounts of Chemical Research
|March 30, 2016
PubMed
Summary
This summary is machine-generated.

The artificial force induced reaction (AFIR) method automatically maps complex reaction pathways without guessing. This computational catalysis approach systematically identifies reaction mechanisms and selectivities for diverse chemical reactions.

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Area of Science:

  • Computational Chemistry
  • Catalysis
  • Reaction Mechanism

Background:

  • Traditional computational catalysis methods often require predefined reaction paths.
  • Exploring complex reaction mechanisms necessitates accurate identification of local minima and transition states.
  • Unanticipated reaction pathways are frequently overlooked by conventional approaches.

Purpose of the Study:

  • To introduce and detail the artificial force induced reaction (AFIR) method within the global reaction route mapping (GRRM) strategy.
  • To demonstrate the capability of AFIR in systematically exploring all significant reaction paths for complex chemical reactions.
  • To highlight AFIR's advantage in identifying reaction mechanisms and selectivities without prior assumptions.

Main Methods:

  • The artificial force induced reaction (AFIR) method is employed for automatic exploration of reaction pathways.
  • Global reaction route mapping (GRRM) strategy is utilized to systematically identify local minima and transition states.
  • Hybrid quantum mechanics/molecular mechanics (QM/MM) or QM/QM methods are applied to reduce computational cost for large systems.

Main Results:

  • AFIR successfully identifies both anticipated and unanticipated reaction paths without requiring initial guesses.
  • The method has been applied to various organic reactions (e.g., aldol, Passerini, Biginelli) and transition metal catalysis (e.g., hydroformylation).
  • AFIR provides a systematic and comprehensive description of reaction mechanisms, crucial for determining reaction selectivity.

Conclusions:

  • The AFIR method within the GRRM strategy is a powerful, automatic tool for computational catalysis.
  • It enables accurate prediction of reaction mechanisms and selectivities for complex catalytic systems.
  • AFIR eliminates the need for exhaustive trial-and-error, offering a more efficient and reliable approach.