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Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.

Svetlana Pylaeva1, Patrick Marx2, Gurjot Singh2

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|January 19, 2021
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Summary
This summary is machine-generated.

The organic free radical 1,3-bisdiphenylene-2-phenylallyl (BDPA) can induce Overhauser effect dynamic nuclear polarization in solids. This ability is due to its mixed-valence nature and intramolecular charge transfer, enabling new polarizing agents.

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Area of Science:

  • Quantum Chemistry
  • Solid-State Physics
  • Organic Chemistry

Background:

  • Organic free radicals can induce dynamic nuclear polarization (DNP) in solids.
  • The Overhauser effect is a key mechanism for DNP, typically observed in conductive materials.

Purpose of the Study:

  • To investigate the mechanism behind the Overhauser effect dynamic nuclear polarization induced by the organic free radical 1,3-bisdiphenylene-2-phenylallyl (BDPA) in insulating solids.
  • To establish the role of mixed-valence nature and intramolecular charge transfer in this phenomenon.

Main Methods:

  • State-of-the-art Density Matrix Grouping Method Self-Consistent Field (DMRGSCF) calculations to confirm the class II mixed-valence nature of BDPA.
  • Utilizing a two-component vibronic Hamiltonian to compute electron hopping rates.
  • Quantum dynamical time-propagation of the density matrix to analyze hyperfine coupling oscillations.

Main Results:

  • Confirmed the class II mixed-valence nature of BDPA, characterized by a double-well potential energy surface.
  • Identified electron hopping as the key mechanism driven by intramolecular charge transfer.
  • Predicted hyperfine coupling oscillations within the frequency range required for the Overhauser effect.

Conclusions:

  • The unique ability of BDPA to induce Overhauser effect DNP in insulating solids is attributed to its mixed-valence properties.
  • Mixed-valence compounds represent a promising source for developing novel polarizing agents.
  • This research opens new avenues for fine-tuning polarizing agents for various applications.