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相关概念视频

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

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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...
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Regioselectivity and Stereochemistry of Hydroboration02:36

Regioselectivity and Stereochemistry of Hydroboration

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A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn...
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Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

7.9K
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.
7.9K
Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide02:44

Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide

10.6K
Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.
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Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Alkynes to Aldehydes and Ketones: Hydroboration-Oxidation02:47

Alkynes to Aldehydes and Ketones: Hydroboration-Oxidation

18.6K
Introduction
One of the convenient methods for the preparation of aldehydes and ketones is via hydration of alkynes. Hydroboration-oxidation of alkynes is an indirect hydration reaction in which an alkyne is treated with borane followed by oxidation with alkaline peroxide to form an enol that rapidly converts into an aldehyde or a ketone. Terminal alkynes form aldehydes, whereas internal alkynes give ketones as the final product.
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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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使用双联体的催化不对称反应的数据驱动多目标优化策略

Jordan J Dotson1, Lucy van Dijk1, Jacob C Timmerman2

  • 1Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States.

Journal of the American Chemical Society
|December 27, 2022
PubMed
概括

这项研究引入了一种机器学习方法,用于优化用奇拉双联体的催化剂. 这种方法成功地改善了药物合成中的多种反应目标,如产量和选择性.

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科学领域:

  • 催化剂
  • 有机化学
  • 计算化学

背景情况:

  • 在催化中同时优化多个反应目标 (产量,酶选择性,区域选择性) 是一个挑战.
  • 在非对称合成中控制选择性方面,基拉尔双素连接体起着至关重要的作用.

研究的目的:

  • 开发和演示机器学习工作流程,用于使用性双素配体进行催化反应的多目标优化.
  • 在活性药物合成的序列反应中提高产量,酶选择性和区域选择性.

主要方法:

  • 构建一个超过550个双素配体的密度函数理论衍生数据库.
  • 设计化学空间绘图技术的开发.
  • 应用分类方法来识别活性催化剂和对反应选择性的线性回归.

主要成果:

  • 预测和实验验证具有显著改善所有反应目标的新配体.
  • 在不对称合成中成功优化了两个连续反应.
  • 确定了由双素配体控制的催化剂优化的通用化策略.

结论:

  • 机器学习工作流提供了一个有效的策略,用于催化中的多目标优化.
  • 这种方法可以很容易地用于双素配体决定性能的反应.
  • 这些发现有助于开发高效的非对称合成途径.