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Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-11-09 , DOI: 10.1002/qua.26527 Xing Nie 1 , Yong Yang 1 , Tianlv Xu 1 , Steven R. Kirk 1 , Samantha Jenkins 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-11-09 , DOI: 10.1002/qua.26527 Xing Nie 1 , Yong Yang 1 , Tianlv Xu 1 , Steven R. Kirk 1 , Samantha Jenkins 1
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The effect of a directional electric‐field on the bonding of the undoped and sulfur 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 a bond‐path, namely the precessions K and K′ 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 of fatigue resistance and fatigue are included where the applied electric‐field reduces and increases the tendency toward bond‐path rupture respectively. A brief discussion is undertaken of applications of the precessions K and K′ including switches, ring opening reactions and molecular rotary motors in the presence of fields that cause a redistribution of ρ(r).
中文翻译：
S1激发态双芳烃在电场中的抗疲劳和疲劳性能
使用下一代QTAIM（NG-QTAIM）研究了定向电场对未掺杂和硫掺杂的二芳基乙烯（DTE）开关分子键合的影响。我们以相对于键路径的最小和最优选电荷密度积累方向的形式介绍化学键概念，即，进动点K和K '比Laplacian demonstrated对电场的响应要好得多。2 ρ（[R b）。结合疲劳的断裂趋势可提供结合疲劳的概念，该趋势提供了熟悉的结合QTAIM概念的定向形式。包括抗疲劳性和疲劳性的示例，其中施加的电场分别减小和增加键合路径破裂的趋势。简要讨论了进动点K和K '的应用，包括在存在引起ρ（r）重新分布的磁场的情况下的开关，开环反应和分子旋转电机。
更新日期：2020-11-09
中文翻译：
S1激发态双芳烃在电场中的抗疲劳和疲劳性能
使用下一代QTAIM（NG-QTAIM）研究了定向电场对未掺杂和硫掺杂的二芳基乙烯（DTE）开关分子键合的影响。我们以相对于键路径的最小和最优选电荷密度积累方向的形式介绍化学键概念，即，进动点K和K '比Laplacian demonstrated对电场的响应要好得多。2 ρ（[R b）。结合疲劳的断裂趋势可提供结合疲劳的概念，该趋势提供了熟悉的结合QTAIM概念的定向形式。包括抗疲劳性和疲劳性的示例，其中施加的电场分别减小和增加键合路径破裂的趋势。简要讨论了进动点K和K '的应用，包括在存在引起ρ（r）重新分布的磁场的情况下的开关，开环反应和分子旋转电机。
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