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相关概念视频

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.8K
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...
1.8K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.6K
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 involved orbitals. The...
1.6K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

3.3K
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...
3.3K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.5K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
1.5K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.6K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.6K
Atomic Nuclei: Nuclear Spin01:08

Atomic Nuclei: Nuclear Spin

5.3K
All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
Atomic nuclei have a net nuclear spin, , which can have an integer or half-integer value. In atomic nuclei, the spins of protons are paired against each other but not with neutrons, and vice versa. Consequently, an even number of protons does not contribute to...
5.3K

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相关实验视频

Updated: Feb 26, 2026

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

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核旋转合密度函数:通过键和通过空间的相互作用.

Paolo Lazzeretti1, Francesco Ferdinando Summa1, Guglielmo Monaco1

  • 1Dipartimento di Chimica e Biologia "A. Zambelli", Università degli Studi di Salerno, via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy.

The journal of physical chemistry. A
|February 24, 2026
PubMed
概括

一种新的计算方法计算了使用所有四个Ramsey项的旋转-旋转合密度函数. 这种方法可视化了自旋两极化机制,并澄清了通过空间与通过键的相互作用.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 频谱学是一种光谱学.

背景情况:

  • 旋转-旋转合对于理解分子结构和动力学至关重要.
  • 以前的方法往往只专注于费米接触术语,忽视了其他重要的贡献.
  • 可视化旋转两极化机制和区分相互作用类型仍然是一个挑战.

研究的目的:

  • 开发一种新的计算方法来计算旋转-旋转合密度函数.
  • 将所有四个Ramsey术语纳入一个全面的分析.
  • 提供对旋转两极化机制和相互作用途径的洞察.

主要方法:

  • 解决时间独立的标准响应方程.
  • 计算完全是在原子轨道基础上进行的.
  • 应用Hartree-Fock (HF) 和密度函数理论 (DFT) 级别,包括GGA和混合GGA函数.

主要成果:

  • 已经成功开发了一种用于计算旋转-旋转合密度函数的新方法.
  • 该方法考虑了所有四个拉姆西项,包括费米接触,自旋双极和轨道贡献.
  • 对选定分子的详细分析表明了该方法的能力.

更多相关视频

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

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Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
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Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

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相关实验视频

Last Updated: Feb 26, 2026

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

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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

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Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

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结论:

  • 开发的方法提供了对旋转合的更完整的描述.
  • 它可以可视化旋转极化和通过空间和通过键相互作用之间的差异化.
  • 这为分子中的磁相互作用提供了更深入的理解.