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Related Concept Videos

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

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.
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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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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...
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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.
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this process,...

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Vibronic coupling simulations for linear and nonlinear optical processes: theory.

Daniel W Silverstein1, Lasse Jensen

  • 1Department of Chemistry, The Pennsylvania State University, 104 Chemistry Building, University Park, Pennsylvania 16802, USA.

The Journal of Chemical Physics
|February 25, 2012
PubMed
Summary

A new vibronic coupling model simulates linear and nonlinear optical processes, combining time-dependent wavepackets with first-principles calculations for accurate spectral analysis.

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Area of Science:

  • Theoretical Chemistry
  • Computational Spectroscopy
  • Quantum Dynamics

Background:

  • Accurate simulation of molecular optical properties is crucial for understanding chemical processes.
  • Vibronic coupling significantly influences spectral line shapes and intensities.
  • Existing models may not fully capture both linear and nonlinear optical phenomena.

Purpose of the Study:

  • To develop a comprehensive vibronic coupling model for simulating diverse optical processes.
  • To integrate time-dependent wavepacket dynamics with first-principles calculations.
  • To elucidate the contributions of various coupling terms to spectral features.

Main Methods:

  • Derivation of a time-dependent wavepacket approach for vibronic coupling.
  • Inclusion of Franck-Condon terms and Herzberg-Teller coupling for non-Condon effects.
  • Application of the independent-mode displaced harmonic oscillator model.
  • Combination with ab initio electronic structure calculations.

Main Results:

  • A unified model capable of simulating one-photon absorption, resonance Raman, two-photon absorption, and resonance hyper-Raman scattering.
  • Formulation of expressions for both Condon and non-Condon contributions.
  • Demonstration of the model's suitability for integration with quantum chemistry methods.
  • Analysis of the impact of different vibronic coupling components on spectral outcomes.

Conclusions:

  • The developed vibronic coupling model provides a robust framework for simulating a wide range of optical processes.
  • The approach facilitates accurate predictions of spectral properties by incorporating both electronic and vibrational dynamics.
  • This method offers a powerful tool for computational spectroscopy, particularly when combined with high-level electronic structure theory.