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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)

1.6K
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...
1.6K
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

1.9K
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 one, the...
1.9K
Valence Bond Theory02:42

Valence Bond Theory

11.2K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
11.2K
Valence Bond Theory02:45

Valence Bond Theory

49.4K
Overview of Valence Bond Theory
49.4K
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

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相关实验视频

Updated: Jan 13, 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

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使用复杂基函数旋转翻转合集群理论自动化N2的兴奋状态.

Abhisek Ghosal1, George C Schatz1

  • 1Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.

The Journal of chemical physics
|January 7, 2026
PubMed
概括

我们计算了N2分子的自电离宽度.

科学领域:

  • 量子化学是一种量子化学.
  • 分子物理分子物理学
  • 血科学是一门科学.

背景情况:

  • 碰撞诱导的自离子激发状态对于等离子体形成至关重要.
  • 关联性电离发生在激发状态与连续体共振时.

研究的目的:

  • 计算N2分子中双倍激发状态的自电离宽度.
  • 应用新的旋转翻转方法来计算共振宽度.

主要方法:

  • 运动方程合集群理论.
  • 复杂的基础函数是复杂的基础函数.
  • 新开发的使用考夫曼基函数和旋转翻转方法的计算协议.

主要成果:

  • 对于特定的N2状态 (3Σg+, 3-43Πu, 23Δg) 确定了自电离宽度.
  • 证明了复杂的基础函数基于旋转翻转方法的可靠性,用于共振宽度计算.

结论:

  • 开发的旋转翻转方法是研究自电离状态的强有力的方法.
  • 这种方法可以扩展到更广泛的分子系统和自离子化状态.

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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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