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Related Concept Videos

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

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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.
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π Electron Effects on Chemical Shift: Overview01:27

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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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.
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1.6K
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3.0K
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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Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.

Sandra Gómez1, Patricia Vindel-Zandbergen2,3, Dilara Farkhutdinova4,5

  • 1Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Cantoblanco, Madrid 28049, Spain.

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|September 11, 2025
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This summary is machine-generated.

Vibronic coupling (VC) potentials simplify excited-state dynamics simulations, enabling efficient study of photophysical processes. These models offer valuable insights into energy transfer and relaxation pathways in complex systems.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Theoretical Chemistry

Background:

  • Excited-state dynamics simulations are crucial for understanding photophysical and photochemical processes.
  • Nonadiabatic interactions require accurate yet computationally tractable models.
  • Vibronic coupling (VC) potentials offer a physically grounded approach to model these interactions.

Purpose of the Study:

  • To review the application of vibronic coupling (VC) potentials in trajectory-based excited-state dynamics simulations.
  • To highlight the advantages and insights gained from using VC models, particularly linear VC (LVC).
  • To discuss the integration of VC potentials with various computational methods.

Main Methods:

  • Review of vibronic coupling (VC) potentials, including linear VC (LVC).
  • Integration with trajectory-based methods: surface hopping, variational multiconfigurational Gaussian, and exact-factorization-derived approaches.
  • Application to molecular and condensed-phase systems.

Main Results:

  • VC models, especially LVC, facilitate efficient simulations of photophysical and photochemical processes.
  • These models provide insights into energy/charge transfer, excited-state lifetimes, and relaxation pathways.
  • VC models have uncovered mechanistic details like state-specific intersystem crossing and vibrational mode selectivity.

Conclusions:

  • VC potentials are computationally efficient and valuable for benchmarking and exploring excited-state dynamics.
  • Future directions include integrating VC with machine learning, anharmonic corrections, and hybrid QM/MM frameworks for complex environments.
  • VC-based approaches enhance the study of photophysics in diverse molecular systems.