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相关概念视频

Chirality at Nitrogen, Phosphorus, and Sulfur02:30

Chirality at Nitrogen, Phosphorus, and Sulfur

Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
SN2 Reaction: Transition State02:26

SN2 Reaction: Transition State

An SN2 reaction of an alkyl halide is a single-step process in which bond formation between the nucleophile and the substrate and bond breaking between the substrate and the halide occurs simultaneously through a transition state without forming an intermediate.
When the nucleophile approaches the electrophilic carbon with its lone pairs, the halide acts as a leaving group and moves away with the electron-pair bonded to the carbon. Dotted partial bonds represent the bonds being formed or broken...
Atomic Nuclei: Magnetic Resonance01:05

Atomic Nuclei: Magnetic Resonance

The number of nuclear spins aligned in the lower energy state is slightly greater than those in the higher energy state. In the presence of an external magnetic field, as the spins precess at the Larmor frequency, the excess population results in a net magnetization oriented along the z axis. When a pulse or a short burst of radio waves at the Larmor frequency is applied along the x axis, the coupling of frequencies causes resonance and flips the nuclear spins of the excess population from the...
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
Transducer Mechanism: Nuclear Receptors01:31

Transducer Mechanism: Nuclear Receptors

Nuclear receptors, or NRs, are unique transcription factors that regulate gene transcription and affect the cellular pathways involved in reproduction, development, or metabolism. Their ability to be stimulated by small lipophilic ligands and control vital cellular processes makes them ideal drug targets. Nearly 10-15% of currently prescribed drugs target these receptors.
About 48 different soluble family members of nuclear receptors are identified that can be divided into two main classes:

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相关实验视频

Updated: Jul 8, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
10:51

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

在Rh2S2核心的双核复合体上激活分子:DFT计算和NMR机理学研究.

Andrea Ienco1, Maria José Calhorda, Joachim Reinhold

  • 1Istituto di Chimica dei Composti OrganoMetallici, CNR, Via Madonna del Piano, I-50019 Sesto Fiorentino, Firenze, Italy.

Journal of the American Chemical Society
|September 24, 2004
PubMed
概括

这项研究研究了激活二的-硫复合体. DFT计算和NMR实验揭示了一个单化物-mu-硫化物中间体,澄清了二激活的反应途径.

更多相关视频

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

相关实验视频

Last Updated: Jul 8, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
10:51

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

科学领域:

  • 有机金属化学 有机金属化学
  • 催化剂是一种催化剂.
  • 计算化学计算化学

背景情况:

  • 已知二三复合体可以激活二.
  • 一个二复合物与其 bis ((mu-hydrosulfido) 产物之间的可逆转化涉及二激活.
  • 了解这种二激活的机械路径对于催化剂设计至关重要.

研究的目的:

  • 通过使用DFT计算,研究使用二三复合物的二激活所涉及的可能步骤.
  • 用 (31) P和 (1) H NMR光谱学,包括对技术,实验性地确定实际反应途径.
  • 阐明中间体在可逆二激活过程中的作用.

主要方法:

  • 密度函数理论 (DFT) 计算以建模反应机制和能量障碍.
  • (31) P和 (1) H核磁共振 (NMR) 光谱法用于识别反应中间体.
  • 在NMR实验中使用了Para-技术来探测反应路径.

主要成果:

  • DFT计算表明二激活和分裂的两个潜在途径.
  • 实验 (1) H NMR 数据确定了单个反应中间体,即单化物--硫化物复合物.
  • 没有发现过渡的Rh-{eta}{2) -H{2)) adduct的实验证据,可能是由于其寿命短.

结论:

  • 实验结果排除了其中一个假设的途径,证实了单化物--硫化物中间体的形成.
  • 计算能量配置文件支持整体二激活和可逆过程的可行性.
  • 对于H(2) 激活的最高能量障碍是8.6 kcal mol(-1),对于可逆过程,观察到34.6 kcal mol(-1的可克服障碍.