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

Abstract

In this work, we present a reversible ferroelectric molecular switch controlled by an external electric field. The studied (2Z)-1-(6-((Z)-2-hydroxy-2-phenylvinyl)pyridin-3-yl)-2-(pyridin-2(1H) -ylidene)ethanone (DSA) molecule is polarized by two uniaxial intramolecular hydrogen bonds. Two protons can be transferred along hydrogen bonds upon an electric field applied along the main molecular axis. The process results in reversion of the dipole moment of the system. Static ab initio and on-the-fly dynamical simulations of the DSA molecule placed in an external electric field give insight into the mechanism of the double proton transfer (DPT) in the system and allow for estimation of the time scale of this process. The results indicate that with increasing strength of the electric field, the step-wise mechanism of DPT changes into the downhill barrierless process in which the synchronous and asynchronous DPTs compete with each other.

Authors:
;  [1];  [2]
  1. Institute of Physics, Polish Academy of Sciences, 02-668 Warsaw (Poland)
  2. College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences, University of Warsaw, 00-927 Warsaw (Poland)
Publication Date:
OSTI Identifier:
22657885
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 13; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; DIPOLE MOMENTS; ELECTRIC FIELDS; EXPERIMENTAL DATA; FERROELECTRIC MATERIALS; PROTONS; SIMULATION

Citation Formats

Rode, Michał F., Sobolewski, Andrzej L., and Jankowska, Joanna. Ferroelectric molecular field-switch based on double proton transfer process: Static and dynamical simulations. United States: N. p., 2016. Web. doi:10.1063/1.4944963.
Rode, Michał F., Sobolewski, Andrzej L., & Jankowska, Joanna. Ferroelectric molecular field-switch based on double proton transfer process: Static and dynamical simulations. United States. doi:10.1063/1.4944963.
Rode, Michał F., Sobolewski, Andrzej L., and Jankowska, Joanna. Thu . "Ferroelectric molecular field-switch based on double proton transfer process: Static and dynamical simulations". United States. doi:10.1063/1.4944963.
@article{osti_22657885,
title = {Ferroelectric molecular field-switch based on double proton transfer process: Static and dynamical simulations},
author = {Rode, Michał F. and Sobolewski, Andrzej L. and Jankowska, Joanna},
abstractNote = {In this work, we present a reversible ferroelectric molecular switch controlled by an external electric field. The studied (2Z)-1-(6-((Z)-2-hydroxy-2-phenylvinyl)pyridin-3-yl)-2-(pyridin-2(1H) -ylidene)ethanone (DSA) molecule is polarized by two uniaxial intramolecular hydrogen bonds. Two protons can be transferred along hydrogen bonds upon an electric field applied along the main molecular axis. The process results in reversion of the dipole moment of the system. Static ab initio and on-the-fly dynamical simulations of the DSA molecule placed in an external electric field give insight into the mechanism of the double proton transfer (DPT) in the system and allow for estimation of the time scale of this process. The results indicate that with increasing strength of the electric field, the step-wise mechanism of DPT changes into the downhill barrierless process in which the synchronous and asynchronous DPTs compete with each other.},
doi = {10.1063/1.4944963},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 144,
place = {United States},
year = {2016},
month = {4}
}