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Related Concept Videos

Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.0K
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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Molecular Orbital Energy Diagrams
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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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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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sp3d and sp3d 2 Hybridization
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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...
959

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac-Coulomb-Breit-Parameterized Effective

Jordan Ehrman1, Ernesto Martinez-Baez1, Andrew J Jenkins1

  • 1Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.

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Accurately calculating spin-orbit coupling in photochemical reactions is computationally difficult. This study introduces a feasible parameterized method to approximate these crucial interactions, improving computational efficiency for complex chemical systems.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Photochemistry

Background:

  • Spin-orbit coupling is vital for predicting photochemical reaction outcomes.
  • Accurate computation of spin-orbit coupling requires the computationally intensive Dirac-Coulomb-Breit two-electron operator.
  • Existing methods face significant computational challenges for rigorous spin-orbit coupling inclusion.

Purpose of the Study:

  • To develop a computationally feasible method for approximating two-electron spin-orbit couplings.
  • To introduce a Dirac-Coulomb-Breit-parameterized screened-nuclear spin-orbit factor.
  • To enhance accuracy through universal and row-dependent parameterization schemes.

Main Methods:

  • Development of a parameterized screened-nuclear spin-orbit factor.
  • Implementation of universal and row-dependent parameterization schemes.
  • Benchmark calculations on atomic and molecular systems using the proposed method.

Main Results:

  • The parameterized approach effectively approximates two-electron spin-orbit couplings.
  • Benchmark calculations show good agreement with the expensive four-component Dirac-Coulomb-Breit method.
  • The proposed method offers a significant reduction in computational cost.

Conclusions:

  • The Dirac-Coulomb-Breit-parameterized method provides a computationally efficient alternative for spin-orbit coupling calculations.
  • This approach facilitates more accessible and accurate studies of photochemical processes.
  • The developed parameterization schemes enhance the reliability of spin-orbit coupling predictions.