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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)

1.5K
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...
1.5K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.4K
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,...
1.4K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.4K
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...
1.4K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.4K
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...
1.4K
Network Covalent Solids02:18

Network Covalent Solids

15.9K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
15.9K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

19.8K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
19.8K

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関連する実験動画

Updated: Jan 7, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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固体からの直接エネルギー計算によるJカップリング

J W Zwanziger1

  • 1Department of Chemistry, Dalhousie University, Halifax, NS B3H 4R2, Canada.

Solid state nuclear magnetic resonance
|December 25, 2025
PubMed
まとめ
この要約は機械生成です。

新しい非摂動的方法は、原理からJカップリングを正確に計算します。このアプローチは、分子と固体の両方に適用でき、計算化学と物理学に汎用性の高いツールを提供します。

キーワード:
計算とモデリング密度関数理論固体NMRスピン-スピンカップリング

さらに関連する動画

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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関連する実験動画

Last Updated: Jan 7, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.9K
Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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Published on: July 19, 2019

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科学分野:

  • 計算化学
  • 量子力学
  • 物性物理学

背景:

  • 核磁気双極子は、分子および材料の特性に影響を与えます。
  • Jカップリングの正確な計算は、スピン相互作用を理解するために重要です。

研究 の 目的:

  • 原理からJカップリングを計算するためのシンプルで非摂動的な方法を開発および検証すること。
  • 分子系と固体の両方にメソッドの適用可能性を実証すること。

主な方法:

  • この方法は、核磁気双極子に関する全エネルギーの混合二次導関数を評価することによってJカップリングを計算します。
  • さまざまな固定双極子配向を使用して有限差分スキームが採用されています。
  • このアプローチは、多様な分子および固体例で実装およびテストされています。

主要な成果:

  • 提案された方法は正確なJカップリング値を提供します。
  • 非摂動的アプローチは複雑な理論的近似を回避します。
  • さまざまな材料タイプにわたる成功したアプリケーションが実証されています。

結論:

  • 開発された方法は、原理Jカップリング計算のための簡単で汎用性の高いアプローチを提供します。
  • この技術は、分子および固体両方の調査に役立ちます。
  • 実装の詳細と例は、研究での採用を容易にします。