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Related Concept Videos

Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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

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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.
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...
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NMR Spectroscopy: Spin–Spin Coupling01:08

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

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

1.1K
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...
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Spin–Spin Coupling Constant: Overview01:08

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1.0K
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...
1.0K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

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1.1K
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...
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BSE@GW-based protocol for spin-vibronic quantum dynamics using the linear vibronic coupling model. Formulation and

Florian Bogdain1, Sebastian Mai2, Leticia González2,3

  • 1Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany. oliver.kuehn@uni-rostock.de.

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Summary
This summary is machine-generated.

This study introduces a new protocol for simulating molecular dynamics after light absorption. It uses advanced computational methods to accurately model the behavior of transition metal complexes, enabling more reliable predictions of their properties.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Accurate simulation of photoinduced dynamics is crucial for understanding molecular behavior after light absorption.
  • Existing methods often face challenges with complex systems, particularly transition metal complexes.
  • Nonadiabatic effects and multidimensional wave packet propagation are key to describing excited-state dynamics.

Purpose of the Study:

  • To present a novel computational protocol for generating potential energy surfaces.
  • To perform photoinduced nonadiabatic multidimensional wave packet propagation.
  • To enable accurate modeling of excited-state dynamics in complex molecular systems.

Main Methods:

  • Parameterization of a linear vibronic coupling (LVC) Hamiltonian using the Green's function - Bethe-Salpeter equation (BSE@GW) approach.
  • Multi-layer multi-configurational time-dependent Hartree (ML-MCTDH) wave packet propagation.
  • Spectral clustering algorithm for automated ML tree generation based on time-dependent Hartree (TDH) simulations.

Main Results:

  • BSE@GW offers a more robust description of transitions in absorption spectra compared to TD-DFT for the tested transition metal complex.
  • The linear approximation in LVC parameterization is validated over a wide range of normal mode elongations.
  • Spectral clustering allows for the generation of diverse ML trees, impacting the numerical efficiency of ML-MCTDH propagation.

Conclusions:

  • The developed protocol provides a robust framework for simulating photoinduced nonadiabatic dynamics.
  • The protocol demonstrates applicability to challenging systems like the transition metal complex [Fe(cpmp)]^2+.
  • The flexibility in ML tree generation offers tunable numerical efficiency for wave packet propagation.