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Related Concept Videos

Sound Waves: Resonance01:14

Sound Waves: Resonance

Resonance is produced depending on the boundary conditions imposed on a wave. Resonance can be produced in a string under tension with symmetrical boundary conditions (i.e., has a node at each end). A node is defined as a fixed point where the string does not move. The symmetrical boundary conditions result in some frequencies resonating and producing standing waves, while other frequencies interfere destructively. Sound waves can resonate in a hollow tube, and the frequencies of the sound...
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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 have a...
Concept of Resonance and its Characteristics01:19

Concept of Resonance and its Characteristics

If a driven oscillator needs to resonate at a specific frequency, then very light damping is required. An example of light damping includes playing piano strings and many other musical instruments. Conversely, to achieve small-amplitude oscillations as in a car's suspension system, heavy damping is required. Heavy damping reduces the amplitude, but the tradeoff is that the system responds at more frequencies. Speed bumps and gravel roads prove that even a car's suspension system is not immune...
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

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

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

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

Spin–Spin Coupling: One-Bond Coupling

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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Microwave Photonics Systems Based on Whispering-gallery-mode Resonators
12:18

Microwave Photonics Systems Based on Whispering-gallery-mode Resonators

Published on: August 5, 2013

Spin coupling and resonance.

Marcin Zielinski1, Joop H van Lenthe

  • 1Debye Institute, Theoretical Chemistry Group, Utrecht University, Padualaan 8, 3584CH Utrecht, The Netherlands. M.L.Zielinski@uu.nl

The Journal of Physical Chemistry. A
|September 25, 2008
PubMed
Summary
This summary is machine-generated.

A new resonating block localized wave function (RBLW) method accurately calculates resonance energies for molecules like hexagonal H(6) and benzene. This computational chemistry approach aligns with Pauling

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Block localized wave functions (BLW) are a method for calculating electronic structures.
  • Resonance energy is a key concept in chemical bonding, describing electron delocalization.
  • Pauling's recipe provides a conceptual framework for understanding resonance.

Purpose of the Study:

  • Introduce the resonating block localized wave function (RBLW) method.
  • Evaluate the accuracy of RBLW in calculating resonance energies.
  • Compare RBLW results with standard valence bond calculations.

Main Methods:

  • Developed the resonating block localized wave function (RBLW) method.
  • Applied RBLW to model molecules: hexagonal H(6) and benzene.
  • Performed calculations with and without local restrictions (delocalized calculations).

Main Results:

  • RBLW successfully calculated resonance energies for hexagonal H(6) and benzene.
  • Results agreed with Pauling's concept of resonance.
  • RBLW resonance energies closely matched those from standard valence bond delocal calculations.

Conclusions:

  • The RBLW method is a viable approach for computing resonance energies.
  • RBLW provides results comparable to established valence bond methods.
  • This method offers a new tool for studying electron delocalization in molecules.