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Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
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Spin–Spin Coupling: One-Bond Coupling01:17

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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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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Core hole-electron correlation in coherently coupled molecules.

M Scholz1, F Holch, C Sauer

  • 1Experimentelle Physik VII and Röntgen Research Center for Complex Material Systems RCCM, Universität Würzburg, 97074 Würzburg, Germany. achim.schoell@physik.uni-wuerzburg.de

Physical Review Letters
|August 13, 2013
PubMed
Summary

We investigated core hole-electron correlation in molecules using X-ray absorption spectroscopy. Our findings reveal delocalized core excitons in transient phases, enabling quantification of exciton coherence length.

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Area of Science:

  • * Molecular spectroscopy
  • * Solid-state physics
  • * Quantum chemistry

Background:

  • * Core hole-electron correlation influences molecular properties.
  • * Transient phases in material transitions exhibit unique spectroscopic signatures.
  • * Near edge X-ray absorption fine-structure (NEXAFS) spectroscopy probes electronic states.

Purpose of the Study:

  • * To investigate core hole-electron correlation in coherently coupled molecules.
  • * To analyze spectroscopic changes in transient phases of 1,4,5,8-naphthalene-tetracarboxylicacid-dianhydride (NTCDA) multilayer films.
  • * To understand the nature of intermolecular interactions during phase transitions.

Main Methods:

  • * Energy dispersive near edge X-ray absorption fine-structure (ED-NEXAFS) spectroscopy.
  • * Experimental analysis of C K-edge spectra.
  • * Theoretical modeling based on coupling of transition dipoles.

Main Results:

  • * Peculiar changes in line shape and energy position of C K-edge NEXAFS spectra were observed in the transient phase of NTCDA films.
  • * These spectroscopic differences were explained by an intermolecular delocalized core hole-electron pair.
  • * The theoretical model allowed for the quantification of the coherence length of the delocalized core exciton.

Conclusions:

  • * Core hole-electron correlation plays a significant role in the transient phase of coherently coupled molecules.
  • * The observed spectroscopic features are attributed to delocalized core excitons.
  • * The study provides a method to quantify exciton coherence length in molecular systems.