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

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

J Phys Chem A

Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Warburger Str. 100, Paderborn 33098, Germany.

Published: January 2021

AI Article Synopsis

  • Recent experiments reveal that the organic free radical 1,3-bisdiphenylene-2-phenylallyl (BDPA) can successfully induce an Overhauser effect dynamic nuclear polarization in insulating solids, a process previously thought impossible.
  • The unique properties of BDPA are attributed to its mixed-valence nature and the resulting intramolecular charge transfer, confirmed through advanced DMRGSCF calculations.
  • The findings suggest that mixed-valence compounds like BDPA could be explored further as potential sources for developing new polarizing agents.

Article Abstract

Recent experiments have shown that the organic free radical 1,3-bisdiphenylene-2-phenylallyl (BDPA) can induce an Overhauser effect dynamic nuclear polarization in insulating solids, a feat previously considered not to be possible. Here, we establish that this peculiar ability of the BDPA radical stems from its mixed-valence nature and the ensuing intramolecular charge transfer. Using state-of-the-art DMRGSCF calculations, we confirm the class II mixed-valence nature of BDPA with the characteristic double-well potential energy surface, and we investigate the mechanism of the consequent electron hopping. A two-component vibronic Hamiltonian is then employed to compute the rate of electron hopping from a quantum dynamical time-propagation of the density matrix. The predicted hyperfine coupling oscillations indeed fall within the frequency range required for an Overhauser effect. The paradigm of mixed-valence compounds as a mining source opens many possibilities for the development and fine tuning of novel polarizing agents.

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Source
http://dx.doi.org/10.1021/acs.jpca.0c11296DOI Listing

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