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Related Concept Videos

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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Three-Dimensional Analysis of Strain01:29

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Three-dimensional strain analysis is crucial for understanding how materials deform under stress, particularly in elastic, homogeneous materials. This method employs principal stress axes to simplify complex stress states into more understandable forms. Subjected to stress, a small cubic element within a material either expands or contracts along these axes, transforming into a rectangular parallelepiped. This transformation effectively illustrates the material's deformation. The principal...
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Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

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Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
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Atomic Nuclei: Nuclear Relaxation Processes01:23

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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

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The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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NMR Spectroscopy: Spin–Spin Coupling01:08

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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...
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Study of Protein Dynamics via Neutron Spin Echo Spectroscopy
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Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering.

Yuya Shinohara1, Takuya Iwashita2, Masahiro Nakanishi3

  • 1Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.

The Journal of Physical Chemistry. B
|November 12, 2025
PubMed
Summary
This summary is machine-generated.

Understanding proton transport in nonaqueous environments is key for solid-state batteries. This study reveals atomic-scale dynamics in 1,2,3-triazole, linking molecular motion to proton hopping for better battery electrolytes.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Chemical Physics

Background:

  • Proton transport in polymer electrolytes is vital for solid-state batteries.
  • Limited atomic-scale insights hinder understanding of nonaqueous proton conductivity.

Purpose of the Study:

  • Investigate atomic-scale dynamics of 1,2,3-triazole as a model for proton hopping.
  • Elucidate the relationship between molecular dynamics and proton transport in nonaqueous systems.

Main Methods:

  • Utilized inelastic neutron scattering (INS) to determine real-space correlation functions.
  • Employed Density Functional Theory (DFT) calculations to determine energy barriers for molecular rotations.

Main Results:

  • Identified comparable time scales for proton self-motion and intermolecular dynamics.
  • Matched activation energy for intermolecular dynamics with DFT-calculated rotational energy barriers.
  • Demonstrated INS applicability for studying proton-involved intermolecular dynamics without deuteration.

Conclusions:

  • Controlling atomic-scale molecular dynamics is crucial for optimizing proton transport.
  • INS offers a versatile method for studying soft matter dynamics, broadening research avenues.