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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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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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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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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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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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When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
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Spin-Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial

Kosuke Imamura1, Daisuke Yokogawa2, Hirofumi Sato1,3

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This study introduces a new computational method for calculating spin-spin coupling constants (SSCCs) that accurately models solvent effects at atomic resolution. This approach offers a more detailed understanding of molecular interactions and chemical properties in solution.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Physical chemistry

Background:

  • Spin-spin coupling constants (SSCCs) are crucial for determining molecular structure.
  • Accurately calculating SSCCs in solution requires accounting for solvent effects.
  • Existing methods like continuum solvent models have limitations in atomic resolution.

Purpose of the Study:

  • To propose a novel method for computing SSCCs that incorporates solvent effects at atomic resolution.
  • To assess the performance of the new method compared to traditional approaches.
  • To analyze the physical origins of solvent effects on SSCCs.

Main Methods:

  • Development and application of the reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED).
  • Utilizing integral equation theory to describe solvent behavior.
  • Computational analysis of SSCCs for water, 1,1-difluoroethylene, and 1-methylaminomethylene-2-naphthalenone.

Main Results:

  • The RISM-SCF-cSED method successfully computed SSCCs with atomic-level solvent effect resolution.
  • Solvent shifts in SSCCs were found to be more significant than predicted by continuum solvent models.
  • The method demonstrated a low computational cost while accounting for thermal fluctuations.

Conclusions:

  • The RISM-SCF-cSED method provides a more accurate and detailed approach to calculating SSCCs in solution.
  • This method enhances the understanding of solvent-solute interactions and their impact on spectroscopic properties.
  • The findings pave the way for more sophisticated computational studies of chemical systems in condensed phases.