使用数据科学工具连接和分析对抗选择性双功能键供体催化
Jacob Werth1, Matthew S Sigman1
1Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112, United States.
Journal of the American Chemical Society
|August 27, 2020
概括
数据科学方法将催化剂和基质结构连接到选择性双功能键供体 (HBD) 催化剂中. 这种方法可以预测结果,帮助未来的催化剂设计和理解非对称的有机催化剂相互作用.
科学领域:
- 有机化学
- 计算化学
- 数据科学
背景情况:
- 由于复杂的非对应性相互作用,对不对称的有机催化具有挑战性.
- 催化剂结构和条件的经验优化是常见的.
- 双功能键供体 (HBD) 催化产生了多种类型的反选择性转化.
研究的目的:
- 应用数据科学方法,在乙型选择性双功能乙型肝炎催化中关联催化剂和基质特征.
- 分析导致非对称感应的非对应相互作用.
- 为未来的HBD催化应用开发一个预测平台.
主要方法:
- 使用机制特定的计算参数进行代统计建模.
- 基于拟议的过渡状态的分析.
- 推断到样本之外的例子进行预测.
主要成果:
- 建立了将催化剂/基质结构与反选择性联系起来的统计模型.
- 确定了导致不对称诱导的关键非对应相互作用.
- 证明了对新催化系统的预测能力.
结论:
- 数据科学提供了一种强大的非实证方法来理解和设计非对称的有机催化剂.
- 开发的模型可以指导未来的双功能HBD催化剂的合理设计.
- 这种工作流统一了不对称的有机催化剂中的各种激活模式.
相关概念视频
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
3.7K
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...
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...
3.7K
Regioselectivity and Stereochemistry of Hydroboration
9.2K
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 stereochemistry.
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 stereochemistry.
9.2K
Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration
9.3K
The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
9.3K
Reduction of Alkenes: Catalytic Hydrogenation
13.7K
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...
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...
13.7K
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
8.8K
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.
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.
8.8K
Catalysis
29.7K
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.
29.7K


