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Related Concept Videos

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

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

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

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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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Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

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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.
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Calculation of nuclear spin-spin coupling constants using frozen density embedding.

Andreas W Götz1, Jochen Autschbach2, Lucas Visscher3

  • 1San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505, USA.

The Journal of Chemical Physics
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Summary

This study introduces an efficient method for calculating nuclear spin-spin coupling tensors using subsystem density-functional theory. The approach accurately models environmental effects on coupling constants, crucial for understanding molecular interactions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Density-Functional Theory

Background:

  • Calculating nuclear spin-spin coupling tensors is essential for understanding molecular structure and dynamics.
  • Environmental effects, such as solvent interactions, significantly influence these coupling constants.
  • Accurate theoretical methods are needed to capture these subtle effects.

Purpose of the Study:

  • To develop an efficient subsystem-based method for calculating indirect nuclear spin-spin coupling tensors.
  • To extend existing density-functional theory (DFT) approaches to include spin degrees of freedom.
  • To accurately incorporate environmental effects on nuclear spin-spin coupling constants.

Main Methods:

  • Utilized a frozen-density embedding scheme within DFT.
  • Extended a subsystem approach to handle magnetic fields coupling to orbital and spin degrees of freedom.
  • Calculated electron density, induced paramagnetic current, and spin-magnetization density for individual subsystems separately.

Main Results:

  • Demonstrated a highly efficient method by performing computationally expensive response calculations only for the subsystem of interest.
  • Achieved very good results for solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems.
  • Showcased remarkable performance for systems with stronger interactions, even with approximate functionals.

Conclusions:

  • The developed subsystem-based DFT method accurately calculates nuclear spin-spin coupling tensors, including environmental influences.
  • The approach offers significant computational savings by localizing response calculations.
  • Validated for hydrogen-bonded systems and methylmercury halides, showing potential for broader applications.