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関連する概念動画

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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Updated: Feb 26, 2026

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
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核スピン-スピン結合密度関数：結合経路および空間内相互作用

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
まとめ

4つのラムゼー項すべてを使用したスピン-スピン結合密度関数の新しい計算方法。このアプローチはスピン分極メカニズムを視覚化し、空間内相互作用と結合経路内相互作用を明確にする。

キーワード:
スピン-スピン結合密度関数ラムゼー項スピン分極計算化学量子化学分光法

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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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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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科学分野:

  • 量子化学
  • 計算化学
  • 分光法

背景:

  • スピン-スピン結合は、分子構造とダイナミクスを理解する上で重要です。
  • 以前の方法では、フェルミ接触項のみに焦点を当て、他の重要な寄与を無視することがよくありました。
  • スピン分極メカニズムの視覚化と相互作用タイプの区別は、依然として課題です。

研究 の 目的:

  • スピン-スピン結合密度関数の新しい計算方法を開発すること。
  • 包括的な分析のために4つのラムゼー項すべてを組み込むこと。
  • スピン分極メカニズムと相互作用経路に関する洞察を提供すること。

主な方法:

  • 時間非依存標準応答方程式の解法。
  • 原子軌道基底全体での計算。
  • Hartree-Fock (HF) および密度汎関数理論 (DFT) レベルでの適用。これには、GGA およびハイブリッド GGA 汎関数が含まれます。

主要な成果:

  • スピン-スピン結合密度関数の新しい計算方法が正常に開発されました。
  • この方法では、フェルミ接触、スピン双極子、および軌道相互作用を含む、4つのラムゼー項すべてが考慮されます。
  • 選択された分子の詳細な分析により、方法の能力が実証されました。

結論:

  • 開発された方法は、スピン-スピン結合のより完全な説明を提供します。
  • スピン分極の視覚化と、空間内相互作用および結合経路内相互作用の区別を可能にします。
  • これにより、分子内の磁気相互作用の理解が深まります。