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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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¹H NMR: Long-Range Coupling01:27

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The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
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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

Spin–Spin Coupling: One-Bond Coupling

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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.
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 involved orbitals. The...
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NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

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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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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Configuration Interaction Study on the AlBr Molecule Including Spin-Orbit Coupling.

Xiaoting Liu1, Dandan Shi1, Shimin Shan1

  • 1Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Institute of Atomic and Molecular Physics, Jilin University , Changchun 130012, China.

The Journal of Physical Chemistry. A
|October 22, 2016
PubMed
Summary
This summary is machine-generated.

High-level calculations reveal the electronic states and properties of aluminum monobromide (AlBr). These findings support AlBr

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Area of Science:

  • Theoretical Chemistry
  • Computational Physics
  • Molecular Spectroscopy

Background:

  • Aluminum monobromide (AlBr) is a diatomic interhalogen compound with potential applications.
  • Understanding its electronic structure and spectroscopic properties is crucial for exploring its behavior.

Purpose of the Study:

  • To perform high-level ab initio calculations on the ground and excited states of AlBr.
  • To investigate the effects of core-valence correlation and spin-orbit coupling on AlBr's properties.
  • To assess the potential of AlBr for molecular laser cooling applications.

Main Methods:

  • Utilized the internally contracted multireference configuration interaction method plus Davidson correction (icMRCI+Q).
  • Calculated potential energy curves (PECs) for Λ-S and Ω states, incorporating spin-orbit coupling (SOC).
  • Analyzed SOC-induced predissociation mechanisms and transition properties.

Main Results:

  • Obtained PECs for 13 Λ-S and 24 Ω states of AlBr.
  • Determined spectroscopic constants for bound states, showing agreement with experimental data.
  • Predicted transition properties, including transition dipole moments and radiative lifetimes.

Conclusions:

  • The study provides a comprehensive theoretical investigation of AlBr's electronic structure and spectroscopy.
  • Calculated properties are consistent with available experimental results.
  • The findings suggest AlBr's potential for molecular laser cooling.