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Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.1K
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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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.2K
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...
1.2K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.1K
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...
1.1K
Coulomb's Law and The Principle of Superposition01:15

Coulomb's Law and The Principle of Superposition

10.1K
Coulomb's Law describes the force experienced by two point charges under each other's presence. But what if there are more than two charges? For example, if there is a third charge, does it experience a force that is a simple combination of the individual forces due to the first two charges? Can it be described mathematically?
The Principle of Superposition answers the question. Yes, Coulomb's Law applies to each pair of charges, and the net force on each charge is the vector sum of...
10.1K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.4K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.4K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.1K
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

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Plasmon Couplings from Subsystem Time-Dependent Density Functional Theory.

Giulia Giannone1,2, Szymon Śmiga3, Stefania D'Agostino1,2,4

  • 1Center for Biomolecular Nanotechnologies, Istituto Italiano di Tecnologia, Via Barsanti 14, Arnesano (LE) 73010, Italy.

The Journal of Physical Chemistry. A
|August 17, 2021
PubMed
Summary

This study introduces subsystem time-dependent density functional theory (TD-DFT) to analyze plasmon coupling in metallic nanoparticles (MNPs). This method accurately calculates couplings and charge-transfer effects in plasmonic systems.

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Area of Science:

  • Plasmonics
  • Computational Chemistry
  • Quantum Mechanics

Background:

  • Plasmonics applications rely on coupling between metallic nanoparticles (MNPs) or emitters and MNPs.
  • Theoretical analysis is crucial for understanding plasmonic behavior and designing new systems.
  • Classical methods often neglect quantum and spill-out effects inherent in these interactions.

Purpose of the Study:

  • To develop a theoretical framework for analyzing coupling in plasmonic systems.
  • To overcome limitations of standard time-dependent density functional theory (TD-DFT) in separating interacting subsystems.
  • To enable direct computation of plasmon couplings and analysis of charge-transfer effects.

Main Methods:

  • Utilizing the subsystem formulation of TD-DFT, originally developed for organic molecules.
  • Treating interacting MNPs independently within the subsystem TD-DFT framework.
  • Computing plasmon couplings directly from subsystem TD-DFT transition densities.

Main Results:

  • Subsystem TD-DFT accurately reproduces reference TD-DFT calculations for plasmon couplings.
  • The method shows accuracy for gap distances greater than ~6 Å, and even smaller for hybrid systems.
  • The approach effectively analyzes the impact of charge-transfer effects in plasmonic interactions.

Conclusions:

  • Subsystem TD-DFT provides a robust method for analyzing plasmon couplings in metallic nanostructures.
  • The simplified version, neglecting kinetic contributions, also offers reliable results for certain systems.
  • This theoretical tool is valuable for designing and understanding advanced plasmonic devices and hybrid systems.