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Author Rode, Michał F. ♦ Sobolewski, Andrzej L. ♦ Jankowska, Joanna
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ MATHEMATICAL METHODS AND COMPUTING ♦ DIPOLE MOMENTS ♦ ELECTRIC FIELDS ♦ EXPERIMENTAL DATA ♦ FERROELECTRIC MATERIALS ♦ PROTONS ♦ SIMULATION
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.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-04-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 13


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