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相关概念视频

Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

957
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,...
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Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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

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

1000
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...
1000
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.1K
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...
1.1K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.3K
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...
1.3K
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

929
NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of...
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从ab Initio开始的单分子结合中的旋转轨道扭矩.

María Camarasa-Gómez1,2, Daniel Hernangómez-Pérez1,3, Ferdinand Evers1

  • 1Institute of Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany.

The journal of physical chemistry letters
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概括

研究人员计算了单分子结合中的旋转轨道扭矩 (SOT),表明电场可以控制磁时刻. 这项工作促进了对未来的自旋电子设备在分子层面上的SOT的理解.

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科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 分子螺旋电子学 分子螺旋电子学
  • 量子化学 是一个量子化学.

背景情况:

  • 旋转轨道扭矩 (SOT) 在缺乏空间反向对称性的异质连接中提供了对磁矩的非磁性控制.
  • 在单分子水平上实施SOT带来了重大挑战.

研究的目的:

  • 在偏差下的单分子连接中执行SOT的第一原则计算.
  • 在分子系统中研究超越线性反应的SOT.
  • 了解单个分子中SOT的微观机制.

主要方法:

  • 使用一种结合密度函数理论 (DFT) 和不平衡格林函数 (NEGF) 理论的自我一致性方案.
  • 在计算中包括旋转轨道相互作用.
  • 计算磁化变化与偏差电压和电流诱导的SOT.

主要成果:

  • 单分子结合中的SOT的定量估计是在线性模式内获得的.
  • 计算的SOT值与在磁界面中观察到的值相似.
  • 这项研究提供了分子连接处SOT现象的详细显微镜图像.

结论:

  • 第一个原则的计算证明了在单分子连接中SOT的可行性.
  • 这些发现表明,电场对分子级磁场的控制有潜力.
  • 这项研究有助于对分子自旋电子学所需的基本理解.