Next generation QTAIM for the design of quinone-based switches

Tian Tian; Tianlv Xu; Tanja van Mourik; Herbert Früchtl; Steven R. Kirk; Samantha Jenkins

doi:10.1016/j.cplett.2019.03.013

Next generation QTAIM for the design of quinone-based switches

Tian Tian, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins

Research output: Contribution to journal › Article › peer-review

Abstract

Investigation of the hydrogen transfer tautomerization process yielded metallic hydrogen bonds in the benzoquinone-like core of the switch. Bond-path framework sets B and B_σ, comprising a three-stranded, non-minimal 3-D bond, which included the familiar QTAIM bond-path and two additional paths defining the least and most preferred directions of electron density motion, were used with QTAIM and the stress-tensor respectively. The B and B_σ were visualized and uncovered the destabilizing effects on the hydrogen bond of the presence of an Fe atom. The lengths of B and B_σ quantified this effect and the dependence on the position of a fluorine substituent.

Original language	English
Pages (from-to)	110-118
Number of pages	9
Journal	Chemical Physics Letters
Volume	722
Early online date	11 Mar 2019
DOIs	https://doi.org/10.1016/j.cplett.2019.03.013
Publication status	Published - May 2019

Access to Document

10.1016/j.cplett.2019.03.013

Tian_2019_CPL_QTAIM_AAM
Copyright © 2019 Published by Elsevier B.V. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1016/j.cplett.2019.03.013
Accepted author manuscript, 3.4 MBLicence: CC BY-NC-ND
SM_Quinone_CPLAccepted author manuscript, 1.79 MB

Building blocks for molecular: Building blocks for molecular electronics based on quinone derivatives
van Mourik, T. (PI)
The Royal Society
15/03/17 → 14/03/19
Project: Standard

Cite this

@article{4b3fe0a3291d4a5e917553209c6ceba8,

title = "Next generation QTAIM for the design of quinone-based switches",

abstract = "Investigation of the hydrogen transfer tautomerization process yielded metallic hydrogen bonds in the benzoquinone-like core of the switch. Bond-path framework sets B and Bσ, comprising a three-stranded, non-minimal 3-D bond, which included the familiar QTAIM bond-path and two additional paths defining the least and most preferred directions of electron density motion, were used with QTAIM and the stress-tensor respectively. The B and Bσ were visualized and uncovered the destabilizing effects on the hydrogen bond of the presence of an Fe atom. The lengths of B and Bσ quantified this effect and the dependence on the position of a fluorine substituent. ",

author = "Tian Tian and Tianlv Xu 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 is also 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 = may,

doi = "10.1016/j.cplett.2019.03.013",

language = "English",

volume = "722",

pages = "110--118",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier Science BV",

}

TY - JOUR

T1 - Next generation QTAIM for the design of quinone-based switches

AU - Tian, Tian

AU - Xu, Tianlv

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 is also 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 - 2019/5

Y1 - 2019/5

N2 - Investigation of the hydrogen transfer tautomerization process yielded metallic hydrogen bonds in the benzoquinone-like core of the switch. Bond-path framework sets B and Bσ, comprising a three-stranded, non-minimal 3-D bond, which included the familiar QTAIM bond-path and two additional paths defining the least and most preferred directions of electron density motion, were used with QTAIM and the stress-tensor respectively. The B and Bσ were visualized and uncovered the destabilizing effects on the hydrogen bond of the presence of an Fe atom. The lengths of B and Bσ quantified this effect and the dependence on the position of a fluorine substituent.

AB - Investigation of the hydrogen transfer tautomerization process yielded metallic hydrogen bonds in the benzoquinone-like core of the switch. Bond-path framework sets B and Bσ, comprising a three-stranded, non-minimal 3-D bond, which included the familiar QTAIM bond-path and two additional paths defining the least and most preferred directions of electron density motion, were used with QTAIM and the stress-tensor respectively. The B and Bσ were visualized and uncovered the destabilizing effects on the hydrogen bond of the presence of an Fe atom. The lengths of B and Bσ quantified this effect and the dependence on the position of a fluorine substituent.

U2 - 10.1016/j.cplett.2019.03.013

DO - 10.1016/j.cplett.2019.03.013

M3 - Article

SN - 0009-2614

VL - 722

SP - 110

EP - 118

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Next generation QTAIM for the design of quinone-based switches

Abstract

Access to Document

Fingerprint

Projects

Building blocks for molecular: Building blocks for molecular electronics based on quinone derivatives

Cite this