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Related Concept Videos

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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

Spin–Spin Coupling Constant: Overview

1.0K
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...
1.0K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.1K
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,...
1.1K
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

775
When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
775
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
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.0K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
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Updated: Sep 11, 2025

Generation and Coherent Control of Pulsed Quantum Frequency Combs
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Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects.

Phillip W K Jensen1, Gustav Stausbøll Hedemark1, Karl Michael Ziems2,3

  • 1Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.

Journal of Chemical Theory and Computation
|August 11, 2025
PubMed
Summary
This summary is machine-generated.

Researchers computed electron spin resonance isotropic hyperfine coupling constants (HFCs) using quantum hardware for the first time. This quantum approach, combined with error mitigation, accurately determined HFCs for small molecules, paving the way for quantum chemistry applications.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum physics

Background:

  • Electron spin resonance (ESR) is crucial for molecular structure determination.
  • Calculating isotropic hyperfine coupling constants (HFCs) is computationally intensive.
  • Quantum computing offers a potential new paradigm for molecular simulations.

Purpose of the Study:

  • To implement and compute ESR isotropic HFCs on quantum hardware for the first time.
  • To validate the quantum approach using small radical and cation test cases.
  • To assess the efficacy of error mitigation strategies in quantum computations.

Main Methods:

  • Integration of the qubit-ADAPT algorithm with unrestricted orbital optimization.
  • Utilizing an active space framework for molecular property calculations.
  • Employing advanced error mitigation, suppression, and postselection techniques, including ansatz-based readout and gate error mitigation.

Main Results:

  • Successful computation of HFCs for hydroxyl radical (OH•), nitric oxide (NO•), and triplet hydroxyl cation (OH+).
  • Quantum hardware results show strong agreement with classical unrestricted complete active space self-consistent field (U-CASSCF) calculations.
  • Demonstrated the necessity and effectiveness of multimethod error strategies for accurate quantum results.

Conclusions:

  • This work represents a significant advancement in applying quantum computing to chemically relevant molecular properties.
  • The developed quantum approach, coupled with robust error mitigation, is viable for calculating HFCs.
  • Highlights the critical role of error handling in achieving reliable results on noisy intermediate-scale quantum (NISQ) devices.