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Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

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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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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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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,...
1.1K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.2K
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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Determination of the Excitation and Coupling Rates Between Light Emitters and Surface Plasmon Polaritons
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Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory.

Jacopo Fregoni1,2, Tor S Haugland3, Silvio Pipolo4

  • 1Dipartimento di Scienze Chimiche, University of Padova, I-35131 Padova, Italy.

Nano Letters
|July 20, 2021
PubMed
Summary

We developed a new quantum method to simulate molecular polaritons in plasmonic nanocavities. This approach reveals how light-matter interactions in these nanostructures influence molecular properties.

Keywords:
Cavity-QEDNanoplasmonicsPlexcitonsPolaritonic ChemistryQuantum ChemistryQuantum NanoparticlesQuantum coupling

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Area of Science:

  • Quantum chemistry
  • Plasmonics
  • Nanophotonics

Background:

  • Plasmonic nanocavities confine molecules and electromagnetic fields.
  • Strong light-matter interactions lead to polaritons (hybrids of light and matter).

Purpose of the Study:

  • To present a nonperturbative method for simulating molecular polaritons.
  • To investigate polariton properties in realistic molecular systems within nanocavities.

Main Methods:

  • Combines high-level quantum chemistry for molecules.
  • Uses a quantized description of localized surface plasmons in nanocavities.
  • Applies the method to complex molecules in a nanocavity with a picocavity.

Main Results:

  • Discloses mutual polarization and correlation effects between plasmons and molecular excitations.
  • Quantifies nanocavity influence on molecular charge density.
  • Provides benchmarks for molecular polaritonics development.

Conclusions:

  • The developed method accurately simulates molecular polaritons.
  • Highlights previously disregarded light-matter interaction effects.
  • Offers guidance for designing future molecular polaritonic devices.