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Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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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,...
1.2K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

1.3K
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: Three-Bond Coupling (Vicinal Coupling)01:22

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1.3K
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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NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

2.6K
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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Reduced Mass Coordinates: Isolated Two-body Problem01:12

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In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
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Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications.

Abel Carreras1, Hanjie Jiang2, Pavel Pokhilko2

  • 1Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasalekua 4, 20018 Donostia, Euskadi, Spain.

The Journal of Chemical Physics
|December 9, 2020
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Summary
This summary is machine-generated.

This study introduces a new computational method for calculating spin-orbit couplings (SOCs) using restricted active space configuration interaction (RASCI). This robust approach aids in studying spin-forbidden processes and molecular magnetism.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Spectroscopy

Background:

  • Spin-orbit couplings (SOCs) are crucial for understanding spin-forbidden transitions and molecular magnetism.
  • Accurate calculation of SOCs requires sophisticated theoretical methods that account for electron correlation.
  • Existing methods may face limitations in handling complex electronic structures.

Purpose of the Study:

  • To develop and implement a novel formalism for calculating SOCs.
  • To utilize the restricted active space configuration interaction (RASCI) method with general excitation operators.
  • To provide a robust computational tool for studying spin-dependent phenomena.

Main Methods:

  • Employs the Breit-Pauli Hamiltonian and non-relativistic wave functions.
  • Utilizes the restricted active space configuration interaction (RASCI) method.
  • Applies the Wigner-Eckart theorem for efficient SOC matrix calculation.

Main Results:

  • Successfully implemented a new computational approach for SOCs.
  • Demonstrated the importance of electron correlation and basis set choice.
  • Numeric results for atoms and molecules show robust performance of RASCI SOCs.

Conclusions:

  • The new RASCI-based SOC implementation is a valuable addition to computational chemistry.
  • This method facilitates the study of spin-forbidden processes.
  • The approach is effective for investigating molecular magnetism.