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相关概念视频

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

908
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...
908
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,...
957
Valence Bond Theory02:42

Valence Bond Theory

8.5K
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...
8.5K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

998
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...
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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
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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对于具有任意复杂的旋转合的一般配置状态函数的受限制的开放哈特里福克方法.

Tiago Leyser da Costa Gouveia1, Dimitrios Maganas1, Frank Neese1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, Mülheim an der Ruhr 45470, Germany.

The journal of physical chemistry. A
|June 17, 2024
PubMed
概括

我们引入了计算电子结构的新方法,即配置状态函数受限制的开放Hartree-Fock (CSF-ROHF). 这种方法有效地为具有多个未配对电子的复杂分子系统生成精确的波函数.

科学领域:

  • 量子化学 是一个量子化学.
  • 计算化学计算化学
  • 电子结构理论 电子结构理论

背景情况:

  • 准确的电子结构计算对于理解分子性质至关重要.
  • 现有的方法与表现出复杂的自旋合模式的系统进行斗争,例如具有多个未配对电子的系统.
  • 限制性开放哈特里-福克 (ROHF) 是一个基本的方法,但它对复杂的旋转状态的应用具有挑战性.

研究的目的:

  • 开发一个一般的旋转受限制的开放Hartree-Fock (ROHF) 实现,能够处理任意配置状态函数 (CSF).
  • 为了使具有复杂自旋合的系统能够高效地生成自一致场 (SCF) 自旋函数.
  • 为研究分子中复杂的磁现象提供强大的计算工具.

主要方法:

  • 实施一个一般的旋转受限制的开哈特里-福克 (ROHF) 方法.
  • 使用代配置扩展配置交互 (ICE-CI) 机制来解决一般配置交互 (CI) 问题.
  • 为具有复杂自旋合的任意配置状态函数 (CSF) 生成SCF波函数.

主要成果:

  • 成功开发了配置状态函数-ROHF (CSF-ROHF) 方法.
  • 已证明能够获得复杂的旋转合模式的ROHF矢量合系数.

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  • 为具有挑战性的分子系统高效地生成SCF自旋功能.

    • 结论:

    • CSF-ROHF方法为具有复杂自旋状态的系统的电子结构计算提供了一种高效和准确的方法.
    • 这一发展促进了对多金属链,金属集群和其他具有多个不配对电子的系统的研究.
    • 该方法保持了有利的计算缩放,使其适用于更大,更复杂的系统.