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相关概念视频

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.0K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.0K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

945
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...
945
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.6K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
1.6K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.1K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.1K
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

144
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
144
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

991
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
991

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相关实验视频

Updated: May 27, 2025

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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对于跨角相关合星团理论的非代三次数.

Maximilian Mörchen1, Alberto Baiardi1, Michał Lesiuk2

  • 1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.

Journal of chemical theory and computation
|February 17, 2025
PubMed
概括

我们使用跨相关的哈密尔顿式对结合集群计算实施了扰动性三倍校正. 这种方法通过近似三体运算符来解决计算瓶,提高电子相关性研究的效率.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 理论化学 理论化学

背景情况:

  • 合集群 (CC) 方法对于描述电子相关性来说非常强大.
  • 转相关性通过相似性转换提供了明确的电子相关性.
  • 跨相关的哈密尔顿式引入了非赫尔密特和三体术语.

研究的目的:

  • 为了实现跨相关联合集群 (TCC) 的扰动性三倍校正.
  • 在TCC中调查三体操作员的近似值.
  • 将结果与现有的TCC实现进行比较.

主要方法:

  • 对TCC实施扰动性三倍校正.
  • 使用正常排序对三体操作员的近似.
  • 与基于代码生成的TCC实现进行比较,高达四倍激发.

主要成果:

  • 干扰的三倍校正成功实现了.
  • 接近三体运算符可以降低计算成本.
  • 性能与TCC代码进行了基准测试,高达四倍激发.

结论:

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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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  • 扰动三倍校正为TCC提供了一种可行的方法.
  • 接近策略对于管理计算扩展至关重要.
  • 这项工作为更高效的相关电子结构计算提供了基础.