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Preparation of 1° Amines: Gabriel Synthesis01:28

Preparation of 1° Amines: Gabriel Synthesis

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Direct alkylation is not a suitable method for synthesizing amines because it produces polyalkylated products. Gabriel synthesis is the most preferred method to exclusively make primary amines. The method uses phthalimide, which contains a protected form of nitrogen that participates in alkylation only once to predominantly give primary amines.
Strong bases like NaOH or KOH deprotonate the phthalimide to form the corresponding anion, which acts as a nucleophile. Further, the anion attacks an...
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Nitriles to Amines: LiAlH4 Reduction00:55

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Nitriles are reduced to amines in the presence of strong reducing agents like lithium aluminum hydride through a typical nucleophilic acyl substitution. The reaction requires two equivalents of the reducing agent. The reducing agent acts as a source of hydride ions.
As shown below, the mechanism involves three steps. Firstly, the hydride ion acting as a nucleophile attacks the nitrile carbon to form an anion. In the second step, a second equivalent of the hydride ion attacks the anion to...
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Preparation of Amines: Alkylation of Ammonia and Amines01:30

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Alkylation is one of the methods used to prepare amines. Direct alkylation of ammonia or a primary amine with an alkyl halide gives polyalkylated amines along with a quaternary ammonium salt through successive SN2 reactions. This process of making the quaternary salt through the direct alkylation method is called exhaustive alkylation.
Each alkylation step makes the nitrogen center more nucleophilic, which triggers successive alkylations until a quaternary ammonium salt is formed. Considering...
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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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Preparation of 1° Amines: Azide Synthesis01:22

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Direct alkylation of ammonia produces polyalkylated amines, along with a quaternary ammonium salt. To exclusively prepare primary amines, the azide synthesis method can be used.
Azide ions act as good nucleophiles and react with unhindered alkyl halides to form alkyl azides. Alkyl azides do not participate in further nucleophilic substitution reactions, thereby eliminating the chances of polyalkylated products. Alkyl azides are reduced by hydride-based reducing agents, like lithium aluminum...
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Aldehydes and Ketones with Amines: Imine Formation Mechanism01:23

Aldehydes and Ketones with Amines: Imine Formation Mechanism

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Imine formation involves the addition of carbonyl compounds to a primary amine. It begins with the generation of carbinolamine through a series of steps involving an initial nucleophilic attack and then several proton transfer reactions. The second part includes the elimination of water, as a leaving group, to give the imine.
Imines are formed under mildly acidic conditions. A pH of 4.5 is ideal for the reaction.
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Updated: Jan 13, 2026

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AI-Driven Coverage-Dependent Kinetics for NH3 Synthesis on Fe(110).

Jiaqi Xiong1, Zheng Lu1, Zihao Yao1

  • 1State Key Laboratory of Green Chemical Synthesis and Conversion, Zhejiang Key Laboratory of Surface and Interface Science and Engineering for Catalysts, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, China.

Langmuir : the ACS Journal of Surfaces and Colloids
|January 6, 2026
PubMed
Summary
This summary is machine-generated.

This study quantifies adsorbate interactions in ammonia synthesis using AI and DFT. It reveals how surface coverage and temperature control reaction rates for better catalyst design.

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Area of Science:

  • Heterogeneous catalysis
  • Computational chemistry
  • Materials science

Background:

  • Adsorbate-adsorbate interactions link mass transfer and kinetics but are underexplored.
  • Dynamic characterization of these interactions is crucial for understanding catalytic mechanisms.

Purpose of the Study:

  • To establish a quantitative framework for ammonia synthesis over Fe(110) by integrating DFT, AI, and kinetic modeling.
  • To investigate the dynamic role of adsorbate-adsorbate interactions and surface coverage in catalytic performance.

Main Methods:

  • Density Functional Theory (DFT) for electronic structure calculations.
  • Artificial intelligence (AI)-driven structural screening with NequIP for identifying low-energy adsorption configurations.
  • Coverage-dependent kinetic modeling to predict reaction rates and identify rate-determining steps.

Main Results:

  • AI screening achieved high-precision energy prediction (MAE = 0.028 eV).
  • A coverage-dependent model predicted a turnover frequency (TOF) of 4.4 × 10-7 s-1 at 673.15 K and 300 mbar.
  • Atomic hydrogen was found to dominate the surface (69.4%) due to repulsive interactions, and rate-determining steps were identified based on temperature.

Conclusions:

  • Coverage and temperature critically regulate rate-determining steps in ammonia synthesis.
  • This work provides a paradigm for connecting macroscopic conditions to microscopic surface dynamics for catalyst design, especially for low-pressure ammonia synthesis.