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Fatigue and Fatigue Resistance in S1 Excited State Diarylethenes in Electric fields
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  • Xing Nie,
  • Yong Yang,
  • Tianlv Xu,
  • Steven Kirk,
  • Samantha Jenkins
Xing Nie
Hunan Normal University

Corresponding Author:[email protected]

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Yong Yang
Hunan Normal University
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Tianlv Xu
Hunan Normal University
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Steven Kirk
Hunan Normal University
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Samantha Jenkins
Hunan Normal University
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Abstract

The effect of a directional electric-field on the bonding of the undoped and sulphur doped diarylethene (DTE) switch molecule is investigated using next generation QTAIM (NG-QTAIM). We introduce chemical bonding concepts in the form of the least and most preferred directions of charge density accumulation relative to the associated bond-path, namely the precessions K and Kʹ that are demonstrated to be much more responsive to the electric-field than the Laplacian ∇2ρ(rb). A concept of bond fatigue is presented in terms of the tendency for a bond-path to rupture that provides directional versions of familiar bonding QTAIM concepts. Examples are included where the applied directional electric-field reduces the tendency towards bond-path rupture and also the converse. A brief discussion is undertaken of applications of the precessions K and Kʹ including switches, ring opening reactions and molecular rotary motors in the presence of fields that cause a redistribution of ρ(r).
18 May 2020Submitted to International Journal of Quantum Chemistry
18 May 2020Submission Checks Completed
18 May 2020Assigned to Editor
29 May 2020Reviewer(s) Assigned
23 Sep 2020Review(s) Completed, Editorial Evaluation Pending
23 Sep 2020Editorial Decision: Revise Minor
24 Sep 20201st Revision Received
24 Sep 2020Submission Checks Completed
24 Sep 2020Assigned to Editor
22 Oct 2020Reviewer(s) Assigned
22 Oct 2020Review(s) Completed, Editorial Evaluation Pending
22 Oct 2020Editorial Decision: Accept
15 Mar 2021Published in International Journal of Quantum Chemistry volume 121 issue 6. 10.1002/qua.26527