Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

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

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

1.5K
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

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Relativistic effects on the magnetic shielding in solids: First-principles computation in a plane wave code.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2025
Same author

Computation of NMR observables: Consequences of projector-augmented wave sphere overlap.

Solid state nuclear magnetic resonance·2016
Same author

Relationships between elastic anisotropy and thermal expansion in A<sub>2</sub>Mo<sub>3</sub>O<sub>12</sub> materials.

Physical chemistry chemical physics : PCCP·2016
Same author

Dynamic-angle spinning of quadrupolar nuclei. 1990.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2011
Same author

Computation of Mössbauer isomer shifts from first principles.

Journal of physics. Condensed matter : an Institute of Physics journal·2011
Same author

Observable effects of mechanical stress induced by sample spinning in solid state nuclear magnetic resonance.

The Journal of chemical physics·2008

相关实验视频

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

来自直接能量计算的固态J合器.

J W Zwanziger1

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

Solid state nuclear magnetic resonance
|December 25, 2025
PubMed
概括

一种新的,非扰动的方法从第一原理准确计算J合. 这种方法适用于分子和固体,为计算化学和物理提供了一种多功能工具.

科学领域:

  • 计算化学的计算化学
  • 量子力学就是量子力学.
  • 固态物理 固态物理

背景情况:

  • 核磁二极体影响分子和材料的特性.
  • 准确计算J合器对于理解旋转相互作用至关重要.

研究的目的:

  • 开发和验证一种简单的,非扰动的方法,用于从第一原理计算J合.
  • 证明该方法对分子和固体系统的适用性.

主要方法:

  • 该方法通过评估与核磁二极管相对应的总能量的混合二导数来计算J合.
  • 使用各种固定双极方向,采用有限差异方案.
  • 该方法在各种分子和固体实例上实施和测试.

主要成果:

  • 拟议的方法提供了准确的J合值.
  • 非扰动方法避免了复杂的理论近似.
  • 在不同类型的材料中证明了成功的应用.

结论:

  • 开发的方法为第一原则的J合计算提供了一个简单而通用的方法.
  • 这种技术对于分子和固态研究都是有价值的.
关键词:
计算和建模的计算和建模.密度函数理论密度函数理论固态NMR是一种固态NMR.旋转-旋转合器的连接方式

更多相关视频

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

10.2K
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

6.6K

相关实验视频

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

10.2K
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

6.6K
  • 实施细节和示例有助于在研究中采用它.