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Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.8K
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...
1.8K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.0K
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...
1.0K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.1K
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...
1.1K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

985
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,...
985
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

936
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...
936
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.0K

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Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling.

Sara Angelico1, Tor S Haugland1, Enrico Ronca2

  • 1Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway.

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|December 5, 2023
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This study introduces the cavity Born-Oppenheimer approximation (CBOA) for analyzing light-matter interactions. CBOA offers a computationally efficient method for studying molecular properties influenced by strong light-matter coupling.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Photochemistry

Background:

  • Strong light-matter interactions significantly influence molecular properties like reactivity and supramolecular organization.
  • Accurate theoretical modeling of these phenomena often requires approximations to solve the Schrödinger equation.

Purpose of the Study:

  • To analyze the electron-photon Hamiltonian using the cavity Born-Oppenheimer approximation (CBOA).
  • To evaluate the accuracy of CBOA for intermolecular interactions in dimer complexes by comparing it with a polaritonic approach.

Main Methods:

  • Application of the cavity Born-Oppenheimer approximation (CBOA) to solve the electronic problem for fixed nuclear and photonic parameters.
  • Comparison of CBOA-derived potential energy surfaces with those from a polaritonic approach that treats electronic and photonic degrees of freedom at the same level.

Main Results:

  • The study provides insights into the electron-photon correlation within the CBOA framework.
  • Potential energy surfaces calculated using CBOA are compared against a more rigorous polaritonic treatment for dimer complexes.

Conclusions:

  • CBOA serves as a valuable theoretical tool for investigating systems with strong light-matter coupling.
  • The findings help assess the accuracy and applicability of CBOA in predicting molecular properties under these conditions.