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Related Concept Videos

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 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...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
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,...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

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

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

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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Updated: May 9, 2026

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
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High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

Experimental Quantification of Spin-Phonon Coupling in Molecular Qubits Using Inelastic Neutron Scattering.

Stefan H Lohaus1, Kay T Xia1, Yongqiang Cheng2

  • 1Division of Chemistry and Chemical Engineering, Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, United States.

Journal of the American Chemical Society
|May 8, 2026
PubMed
Summary

Researchers developed an experimental method to link molecular structure and spin relaxation. This technique quantifies spin-phonon coupling (SPC) and reveals how molecular design impacts spin coherence times.

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Area of Science:

  • Quantum sensing
  • Molecular magnetism
  • Materials science

Background:

  • Electronic spin states are sensitive to their environment, crucial for nanoscale sensing.
  • Vibrational motion (phonons) limits spin coherence times in molecular systems.
  • Understanding spin-phonon coupling (SPC) is key to controlling spin dynamics.

Purpose of the Study:

  • To develop a fully experimental method for quantifying spin-phonon coupling (SPC) coefficients.
  • To investigate the relationship between molecular structure, lattice dynamics, and spin relaxation.
  • To identify vibrational modes that dominate spin relaxation in molecular spin systems.

Main Methods:

  • Combined temperature-dependent inelastic neutron scattering (INS) for vibrational spectra.
  • Measured spin relaxation rates using electron paramagnetic resonance (EPR).
  • Applied the framework to copper(II) phthalocyanine (CuPc) and copper(II) octaethylporphyrin (CuOEP) molecular systems.

Main Results:

  • Identified two distinct spin relaxation regimes dominated by different phonon energies.
  • Observed significantly larger SPC coefficients for optical phonons (>185 cm⁻¹) above 40 K.
  • Found that structural distortions in CuOEP reduce SPC, enabling room-temperature spin coherence.

Conclusions:

  • Established a broadly applicable experimental method linking crystal structure, lattice dynamics, and spin relaxation.
  • Demonstrated that molecular structure dictates spin-phonon coupling and spin coherence.
  • Provided insights into designing molecular systems for enhanced spin coherence at higher temperatures.