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Related Concept Videos

NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

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...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
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,...
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...
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...
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: simulation results.

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

This study uses a vibronic coupling model to simulate optical processes in small molecules. The findings provide insights into molecular interactions and scattering phenomena.

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Area of Science:

  • Computational chemistry
  • Molecular spectroscopy

Background:

  • Vibronic coupling models are crucial for understanding light-molecule interactions.
  • Simulating optical processes requires accurate theoretical frameworks.

Purpose of the Study:

  • To apply a time-dependent wavepacket approach to simulate linear and nonlinear optical processes.
  • To investigate non-Condon effects in molecular systems.
  • To quantify interference between spectroscopic terms.

Main Methods:

  • Utilized a vibronic coupling model with a time-dependent wavepacket approach.
  • Employed density functional theory (DFT) with long-range correction and coupled cluster methods.
  • Simulated one-photon and two-photon absorption, resonance Raman, and resonance hyper-Raman scattering.

Main Results:

  • The harmonic approach adequately described molecules with anharmonic potential energy surfaces.
  • Non-Condon effects were detailed for various small molecules.
  • Simulations quantified the interference between Franck-Condon and Herzberg-Teller terms.

Conclusions:

  • The vibronic coupling model effectively simulates diverse optical processes.
  • The study highlights the importance of considering non-Condon effects and term interference.
  • Computational methods provide valuable insights into molecular spectroscopy.