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The destabilization of hydrogen bonds in an external E-field for improved switch performance

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Author(s)

Tianlv Xu, Roya Momen, Alireza Azizi, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins

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Abstract

The effect of an electric field on a recently proposed molecular switch based on a quinone analogue was investigated using next‐generation quantum theory of atoms in molecules (QTAIM) methodology. The reversal of a homogenous external electric field was demonstrated to improve the “OFF” functioning of the switch. This was achieved by destabilization of the H atom participating in the tautomerization process along the hydrogen bond that defines the switch. The “ON” functioning of the switch, from the position of the tautomerization barrier, is also improved by the reversal of the homogenous external electric field: this result was previously inaccessible. The “ON” and “OFF” functioning of the switch was visualized in terms of the response of the most preferred directions of motion of the electronic charge density to the applied external field. All measures from QTAIM and the stress tensor provide consistent results for the factors affecting the “ON” and “OFF” switch performance. Our analysis therefore demonstrates use for future design of molecular electronic devices.
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Original languageEnglish
JournalJournal of Computational Chemistry
VolumeEarly View
Early online date13 Apr 2019
DOIs
Publication statusE-pub ahead of print - 13 Apr 2019

    Research areas

  • QTAIM, Stress tensor, Molecular switches, Hydrogen bond, Tautomerization process

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