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Related Concept Videos

Atomic Nuclei: Nuclear Spin01:08

Atomic Nuclei: Nuclear Spin

All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
Atomic nuclei have a net nuclear spin, , which can have an integer or half-integer value. In atomic nuclei, the spins of protons are paired against each other but not with neutrons, and vice versa. Consequently, an even number of protons does not contribute to...
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

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...
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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 have a...
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

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 in...
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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,...

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Related Experiment Video

Updated: Jun 11, 2026

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
06:34

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

Ab initio simulation of proton spin diffusion.

Jean-Nicolas Dumez1, Mark C Butler, Elodie Salager

  • 1Université de Lyon (CNRS/ENS Lyon/UCB Lyon1), Centre de RMN à très hauts champs, 5 rue de la Doua, 69100 Villeurbanne, France.

Physical Chemistry Chemical Physics : PCCP
|July 8, 2010
PubMed
Summary
This summary is machine-generated.

Predicting spin diffusion is complex due to its many-body nature. This study uses reduced Liouville spaces to accurately reproduce experimental proton spin diffusion measurements in solids.

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Published on: September 2, 2016

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
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Study of Protein Dynamics via Neutron Spin Echo Spectroscopy

Published on: April 13, 2022

Area of Science:

  • Solid-state Nuclear Magnetic Resonance (NMR) spectroscopy
  • Quantum mechanics and many-body physics

Background:

  • Spin diffusion is a fundamental phenomenon in magnetic resonance, crucial for understanding molecular dynamics and structure in condensed matter.
  • The many-body interactions inherent in spin diffusion pose significant challenges for accurate theoretical prediction from first principles.
  • Experimental techniques like magic-angle spinning (MAS) NMR are vital for characterizing solid materials, but interpreting spin diffusion data requires robust theoretical models.

Purpose of the Study:

  • To develop a theoretical framework capable of accurately predicting experimental proton spin diffusion measurements in powdered solids.
  • To demonstrate the efficacy of reduced Liouville space methods for tackling complex many-body spin dynamics.
  • To bridge the gap between first-principles calculations and experimental observations in solid-state NMR.

Main Methods:

  • Application of reduced Liouville space formalism to model spin dynamics.
  • Directly incorporating crystalline geometry of powdered solids into the theoretical model.
  • Simulation of proton spin diffusion under magic-angle spinning conditions.

Main Results:

  • Successfully reproduced experimental proton spin diffusion measurements using the developed theoretical approach.
  • Demonstrated that reduced Liouville spaces can effectively capture the essential physics of spin diffusion in solids.
  • Validated the direct link between crystalline structure and observable spin diffusion behavior.

Conclusions:

  • Reduced Liouville space methods provide a powerful and accurate tool for predicting spin diffusion in solid materials.
  • This approach enables direct interpretation of experimental NMR data from crystalline geometry.
  • The findings advance the understanding and predictive capabilities of spin diffusion in condensed matter physics and materials science.