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

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The destabilization of hydrogen bonds in an external E-field for improved switch performance. / Xu, Tianlv; Momen, Roya; Azizi, Alireza; van Mourik, Tanja; Früchtl, Herbert; Kirk, Steven R.; Jenkins, Samantha.

In: Journal of Computational Chemistry, Vol. Early View, 13.04.2019.

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Xu, T, Momen, R, Azizi, A, van Mourik, T, Früchtl, H, Kirk, SR & Jenkins, S 2019, 'The destabilization of hydrogen bonds in an external E-field for improved switch performance', Journal of Computational Chemistry, vol. Early View. https://doi.org/10.1002/jcc.25843

APA

Xu, T., Momen, R., Azizi, A., van Mourik, T., Früchtl, H., Kirk, S. R., & Jenkins, S. (2019). The destabilization of hydrogen bonds in an external E-field for improved switch performance. Journal of Computational Chemistry, Early View. https://doi.org/10.1002/jcc.25843

Vancouver

Xu T, Momen R, Azizi A, van Mourik T, Früchtl H, Kirk SR et al. The destabilization of hydrogen bonds in an external E-field for improved switch performance. Journal of Computational Chemistry. 2019 Apr 13;Early View. https://doi.org/10.1002/jcc.25843

Author

Xu, Tianlv ; Momen, Roya ; Azizi, Alireza ; van Mourik, Tanja ; Früchtl, Herbert ; Kirk, Steven R. ; Jenkins, Samantha. / The destabilization of hydrogen bonds in an external E-field for improved switch performance. In: Journal of Computational Chemistry. 2019 ; Vol. Early View.

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@article{35da87e1ca6b4403b0eff9357240a8a0,
title = "The destabilization of hydrogen bonds in an external E-field for improved switch performance",
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.",
keywords = "QTAIM, Stress tensor, Molecular switches, Hydrogen bond, Tautomerization process",
author = "Tianlv Xu and Roya Momen and Alireza Azizi and {van Mourik}, Tanja and Herbert Fr{\"u}chtl and Kirk, {Steven R.} and Samantha Jenkins",
note = "The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province are gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.J., S.R.K, T.X, T.v.M, and H.F. for support through an International Exchanges grant. We thank EaStCHEM for computational support via the EaStCHEM Research Computing Facility.",
year = "2019",
month = apr,
day = "13",
doi = "10.1002/jcc.25843",
language = "English",
volume = "Early View",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley & Sons, Ltd.",

}

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TY - JOUR

T1 - The destabilization of hydrogen bonds in an external E-field for improved switch performance

AU - Xu, Tianlv

AU - Momen, Roya

AU - Azizi, Alireza

AU - van Mourik, Tanja

AU - Früchtl, Herbert

AU - Kirk, Steven R.

AU - Jenkins, Samantha

N1 - The National Natural Science Foundation of China is acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province are gratefully acknowledged for the support of S.J. and S.R.K. The Royal Society is thanked by S.J., S.R.K, T.X, T.v.M, and H.F. for support through an International Exchanges grant. We thank EaStCHEM for computational support via the EaStCHEM Research Computing Facility.

PY - 2019/4/13

Y1 - 2019/4/13

N2 - 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.

AB - 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.

KW - QTAIM

KW - Stress tensor

KW - Molecular switches

KW - Hydrogen bond

KW - Tautomerization process

U2 - 10.1002/jcc.25843

DO - 10.1002/jcc.25843

M3 - Article

VL - Early View

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

ER -

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