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Ferroelectric molecular field-switch based on double proton transfer process: Static and dynamical simulations.

Michał F Rode1, Joanna Jankowska2, Andrzej L Sobolewski1

  • 1Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw, Poland.

The Journal of Chemical Physics
|April 10, 2016
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Summary

This study introduces a novel molecular switch, (2Z)-1-(6-((Z)-2-hydroxy-2-phenylvinyl)pyridin-3-yl)-2-(pyridin-2(1H)-ylidene)ethanone (DSA), that reverses its dipole moment using an electric field via double proton transfer (DPT).

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Area of Science:

  • Molecular switches
  • Ferroelectric materials
  • Supramolecular chemistry

Background:

  • Intramolecular hydrogen bonds are crucial for molecular polarity and switching.
  • Controlling molecular dipole moments is key for advanced electronic devices.
  • Understanding proton transfer mechanisms is essential for designing functional molecular systems.

Purpose of the Study:

  • To present a novel, electrically controlled reversible ferroelectric molecular switch.
  • To investigate the mechanism and dynamics of double proton transfer (DPT) in a specific molecule.
  • To explore the influence of external electric fields on molecular polarization.

Main Methods:

  • Ab initio static calculations.
  • On-the-fly dynamical simulations.
  • Computational modeling of molecular behavior under electric fields.

Main Results:

  • The (2Z)-1-(6-((Z)-2-hydroxy-2-phenylvinyl)pyridin-3-yl)-2-(pyridin-2(1H)-ylidene)ethanone (DSA) molecule exhibits reversible ferroelectricity.
  • Double proton transfer (DPT) is the mechanism for dipole moment reversion.
  • Increasing electric field strength alters the DPT mechanism from stepwise to barrierless, with competing synchronous and asynchronous pathways.

Conclusions:

  • The DSA molecule functions as an effective electrically controlled reversible ferroelectric switch.
  • The study elucidates the electric-field-driven DPT mechanism in molecular systems.
  • This research provides insights for designing next-generation molecular electronic components.