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Related Concept Videos

Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

869
Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
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Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

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According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
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¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.7K
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...
1.7K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.3K
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...
1.3K
IR Absorption Frequency: Hybridization01:21

IR Absorption Frequency: Hybridization

1.5K
Hydrocarbons such as alkanes, alkenes, and alkynes show characteristic C–H stretching absorption bands. These IR stretching frequencies depend on the hybridization of the involved carbon atom and can be explained in terms of the s character of each hybridized atomic orbital.
Among the sp, sp2, and sp3 hybridized orbitals, sp orbitals have the maximum s character (50%). Consequently, the electrons are held more closely to the nucleus, resulting in stronger and shorter C–H bonds that...
1.5K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

2.8K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
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Plasmon resonance analysis with configuration interaction.

Emilie B Guidez1, Christine M Aikens

  • 1Department of Chemistry, Kansas State University, 213 CBC Building, Manhattan, KS 66506, USA. cmaikens@ksu.edu.

Physical Chemistry Chemical Physics : PCCP
|June 24, 2014
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Summary

Configuration interaction (CI) quantum mechanically describes dipole plasmon resonances. This method reveals how configuration coupling affects plasmon energy and oscillator strength, crucial for understanding noble metal behavior.

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Area of Science:

  • Quantum mechanics
  • Plasmonics
  • Computational chemistry

Background:

  • Dipole plasmon resonances are collective electron oscillations in nanoparticles.
  • Understanding their quantum mechanical behavior is essential for advanced optical applications.
  • Configuration interaction (CI) is a quantum chemistry method for describing electron correlation.

Purpose of the Study:

  • To describe dipole plasmon resonances using quantum mechanical configuration interaction.
  • To investigate the influence of configuration coupling on plasmonic properties.
  • To model the plasmonic behavior of noble metal systems.

Main Methods:

  • Utilized a three-interacting-configuration model within the CI framework.
  • Calculated excited state energies and oscillator strengths from CI matrix eigenvalues and eigenvectors.
  • Analyzed the impact of diagonal (transition energies) and off-diagonal (coupling) elements on plasmonic behavior.

Main Results:

  • Identified the plasmonic state by its high energy and large oscillator strength, resulting from constructive eigenvector addition.
  • Maximum oscillator strength enhancement equals the number of configurations (three), observed when all transition energies and couplings are equal.
  • Deviations in transition energies reduce oscillator strength and shift plasmon energy.
  • Increasing coupling strength initially enhances oscillator strength and causes a slight blue-shift in energy, with further increases significantly raising plasmon energy.

Conclusions:

  • Configuration interaction successfully describes the quantum mechanical behavior of dipole plasmon resonances.
  • The interplay between transition energies and coupling strengths dictates plasmonic properties.
  • This CI approach provides insights into the plasmonic behavior of noble metal model systems.