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Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.2K
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...
1.2K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.2K
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,...
1.2K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.3K
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...
1.3K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.3K
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...
1.3K
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

3.5K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.5K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

2.6K
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...
2.6K

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Related Experiment Video

Updated: Nov 18, 2025

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
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Modeling Spin-Crossover Dynamics.

Saikat Mukherjee1, Dmitry A Fedorov2, Sergey A Varganov3

  • 1Institut de Chimie Radicalaire, CNRS 7273, Aix-Marseille University, 13013 Marseille, France;

Annual Review of Physical Chemistry
|February 9, 2021
PubMed
Summary
This summary is machine-generated.

This review covers nonadiabatic molecular dynamics (NAMD) for spin-crossover transitions. It details NAMD methods, electronic state representations, and applications, paving the way for future spin-dependent process studies.

Keywords:
intersystem crossingsnonadiabatic molecular dynamicsspin-forbidden reactionsspin-orbit coupling

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Dynamics

Background:

  • Spin-crossover (SCO) transitions are crucial in molecular materials.
  • Accurate modeling of SCO dynamics requires advanced computational methods.
  • Nonadiabatic molecular dynamics (NAMD) offers a pathway to simulate these transitions.

Purpose of the Study:

  • To review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover (SCO) transitions.
  • To discuss electronic state representations and interstate couplings relevant to NAMD simulations.
  • To highlight applications and future directions in NAMD for SCO phenomena.

Main Methods:

  • Discussion of grid-based and direct NAMD simulations.
  • Focus on nonadiabatic and spin-orbit couplings in different electronic state representations.
  • Description of trajectory surface hopping, ab initio multiple spawning, and multiconfiguration time-dependent Hartree methods.

Main Results:

  • Overview of NAMD methodologies applicable to SCO.
  • Analysis of electronic structure methods for obtaining potential energy surfaces and couplings.
  • Presentation of representative NAMD applications to SCO in various molecular systems.

Conclusions:

  • NAMD methods are powerful tools for understanding spin-crossover dynamics.
  • Methodological advancements are needed to address complex spin-dependent processes.
  • Future research can leverage NAMD to explore fundamental questions in spin-related phenomena.