Next generation QTAIM for the design of quinone-based switches
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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.
Tian , T , Xu , T , van Mourik , T , Früchtl , H , Kirk , S R & Jenkins , S 2019 , ' Next generation QTAIM for the design of quinone-based switches ' , Chemical Physics Letters , vol. 722 , pp. 110-118 . https://doi.org/10.1016/j.cplett.2019.03.013
Chemical Physics Letters
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
DescriptionThe 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.
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