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Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

10.0K
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,...
10.0K
Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

13.9K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
13.9K
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

5.7K
Unlike the easy catalytic hydrogenation of an alkene double bond, hydrogenation of a benzene double bond under similar reaction conditions does not take place easily. For example, in the reduction of stilbene, the benzene ring remains unaffected while the alkene bond gets reduced. Hydrogenation of an alkene double bond is exothermic and a favorable process. In contrast, to hydrogenate the first unsaturated bond of benzene, an energy input is needed; that is, the process is endothermic. This is...
5.7K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.8K
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
3.8K
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

8.9K
Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
8.9K
Regioselectivity of Electrophilic Additions to Alkenes: Markovnikov's Rule02:17

Regioselectivity of Electrophilic Additions to Alkenes: Markovnikov's Rule

16.2K
If a set of reactants can yield multiple constitutional isomers, but one of the isomers is obtained as the major product, the reaction is said to be regioselective. In such reactions, bond formation or breaking is favored at one reaction site over others.
The hydrohalogenation of an unsymmetrical alkene can yield two haloalkane products, depending on which vinylic carbon takes up the halogen. However, one product usually predominates, where hydrogen adds to the vinylic carbon bearing the...
16.2K

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関連する実験動画

Updated: Jan 13, 2026

Hydrogen Production and Utilization in a Membrane Reactor
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Hydrogen Production and Utilization in a Membrane Reactor

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水素化反応に適した条件を予測する条件付き変分オートエンコーダー

Daniyar Mazitov1, Timur Gimadiev1,2, Assima Poyezzhayeva1,2

  • 1A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008 Kazan, Russia.

Molecules (Basel, Switzerland)
|January 10, 2026
PubMed
まとめ

新しい条件付き変分オートエンコーダー（CVAE）モデルは、触媒や温度を含む化学反応条件を正確に予測します。この生成アプローチは、複雑な検索を回避し、化学合成計画に柔軟性と高いパフォーマンスを提供します。

キーワード:
H2媒介反応反応の縮約グラフ条件付き変分オートエンコーダー水素化反応水素化分解反応条件予測

さらに関連する動画

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
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Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

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A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
06:32

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

Published on: August 17, 2016

20.3K

関連する実験動画

Last Updated: Jan 13, 2026

Hydrogen Production and Utilization in a Membrane Reactor
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Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

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A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
06:32

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

Published on: August 17, 2016

20.3K

科学分野:

  • * 計算化学; * 化学における機械学習; * 合成化学

背景:

  • * 化学合成計画において、反応条件（RC）の正確な予測は不可欠です。; * 望ましい結果をもたらす複数のRCの組み合わせが存在する可能性があり、条件の推奨が複雑になります。; * 既存の方法では、広範な列挙または組み合わせ検索が必要になることがよくあります。

研究 の 目的:

  • * 適切な反応条件を予測するための生成モデルを開発すること。; * 反応条件の推奨における柔軟性と精度を向上させること。; * 潜在的なRCの組み合わせ検索の必要性を回避すること。

主な方法:

  • * 条件付き変分オートエンコーダー（CVAE）生成モデルが使用されました。; * CVAEは、多様な有効RCセットを生成するようにカスタマイズされました。; * 精度を最適化するために、3つの潜在分布バリアント（ガウス、リーマン正規化フロー、球状一様）がテストされました。; * モデルは、さまざまなサイズと複雑さのデータセットで評価されました。

主要な成果:

  • * CVAEモデルは、水素化およびH2媒介反応の触媒、添加剤、温度、圧力を正常に予測しました。; * Hyperspherical Uniform CVAE（h-CVAE）は、トップk予測において優れた全体的なパフォーマンスと精度を示しました。; * ベンチマーキングにより、CVAEモデルが最先端のアプローチに対して高いパフォーマンスを発揮することが確認されました。; * このモデルは、最大約7 x 10^42の潜在的な条件の組み合わせを持つデータセットを処理しました。

結論:

  • * CVAEモデルは、化学反応条件を予測するための柔軟で正確な方法を提供します。; * h-CVAEバリアントは、高い精度を必要とするアプリケーションに特に効果的です。; * このアプローチは、自動化された化学合成計画を大幅に進歩させます。