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相关概念视频

Stability of Substituted Cyclohexanes02:30

Stability of Substituted Cyclohexanes

14.7K
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
14.7K
Carbocations02:10

Carbocations

13.3K
Carbocations are one of the reaction intermediates formed during several nucleophilic substitutions or elimination reactions. A carbocation is an electron-deficient species with the central carbon atom having six electrons and three bonded atoms. The central carbon in a carbocation is sp2 hybridized with trigonal planar geometry. It has an empty p orbital perpendicular to the plane of the structure that can accept electrons. Thus, carbocations act as strong electrophiles and may react with any...
13.3K
Complexation Equilibria: Factors Influencing Stability of Complexes01:09

Complexation Equilibria: Factors Influencing Stability of Complexes

774
In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
774
Factors Affecting α-Alkylation of Ketones: Choice of Base01:10

Factors Affecting α-Alkylation of Ketones: Choice of Base

3.5K
α-Alkylation of ketones is achieved in the presence of alkyl halides and a base. The reaction proceeds via the formation of an enolate ion followed by nucleophilic substitution. The choice of base employed is essential as it is the key factor in determining the reaction outcome.
The reaction involving bases like EtO− whose conjugate acid EtOH (pKa = 15.9) is stronger than the ketone (pKa = 19.2) results in an equilibrium mixture with higher ketone concentration. As a consequence,...
3.5K
Relative Reactivity of Carboxylic Acid Derivatives01:13

Relative Reactivity of Carboxylic Acid Derivatives

3.6K
Carboxylic acid derivatives such as acid halides, anhydrides, esters, and amides undergo nucleophilic acyl substitution reactions with varying degrees of reactivity.
A key factor in assessing the reactivity of the acid derivatives is the basicity of the substituent or the leaving group. The lower the basicity of the leaving group, the higher the reactivity of the derivative. The basicity of the leaving group follows this order:
Halide ions < Acyloxy ions < Alkoxy ions < Amine ions
3.6K
Reactions of Carboxylic Acids: Introduction01:41

Reactions of Carboxylic Acids: Introduction

3.8K
Carboxylic acids possess an acidic –COOH functional group. The acidity can be attributed to the resonance stabilization of their conjugate base, wherein the negative charge is delocalized over both oxygen atoms.
3.8K

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相关实验视频

Updated: Jan 11, 2026

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
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Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

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使用数据科学工具预测基质介导的C─H碳氧化的稳定性.

Maike Eckhoff1,2, Shubham Deolka2, Aleria Garcia-Roca2

  • 1TU Braunschweig, Institute of Physical and Theoretical Chemistry, Gauss Str 17, 38106, Braunschweig, Germany.

Angewandte Chemie (International ed. in English)
|November 19, 2025
PubMed
概括

本研究介绍了一种计算方法,用于预测有机合成中二氧化碳 (CO2) 添加物的稳定性. 工作流成功地确定了稳定的CO2添加物,并通过对carbanions的实验结果进行验证.

关键词:
C1 建筑区块 C1 建筑区块二氧化碳是二氧化碳中的一种.C─H 功能化功能化机器学习是机器学习.热力学稳定性 热力学稳定性

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Defining Hsp33's Redox-regulated Chaperone Activity and Mapping Conformational Changes on Hsp33 Using Hydrogen-deuterium Exchange Mass Spectrometry
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Defining Hsp33's Redox-regulated Chaperone Activity and Mapping Conformational Changes on Hsp33 Using Hydrogen-deuterium Exchange Mass Spectrometry

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Quantification of Coenzyme A in Cells and Tissues
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Defining Hsp33's Redox-regulated Chaperone Activity and Mapping Conformational Changes on Hsp33 Using Hydrogen-deuterium Exchange Mass Spectrometry
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Quantification of Coenzyme A in Cells and Tissues
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科学领域:

  • 有机化学 有机化学
  • 计算化学计算化学
  • 化学热力学化学热力学

背景情况:

  • 基媒介的C-H碳氧化提供了一条利用二氧化碳 (CO2) 作为C1构建块的途径.
  • 二氧化碳添加物的热力学稳定性将这种反应限制在高度反应的核爱素上.

研究的目的:

  • 开发一个预测计算工作流程来评估二氧化碳的稳定性.
  • 确定能够形成稳定的二氧化碳添加物的新型以碳为中心的核友.

主要方法:

  • 量子化学计算与统计建模的整合,以预测二氧化碳的亲和力.
  • 计算负的吉布斯自由反应能量,以量化 adduct 稳定性.
  • 在DMSO中使用carbanions进行实验验证.

主要成果:

  • 建立了一个预测工作流程,以评估二氧化碳引导的稳定性.
  • 通过计算选了60种新的以碳为中心的核友.
  • 实验验证证了对五个卡巴尼昂的预测,区分了稳定和不稳定的引物.
  • 另外两种预测形成稳定 adducts 的 carbanions 被实验性地检查.

结论:

  • 计算工作流准确地预测了CO2 adducts的稳定性.
  • 这种方法通过识别合适的核友来扩大有机合成中二氧化碳利用的范围.
  • 这些发现有助于设计新的碳素化反应.