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首页> 外文期刊>International Journal of Quantum Chemistry >Fatigue and photochromism SS 11 excited state reactivity of diarylethenes from QTAIM and the stress tensor
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Fatigue and photochromism SS 11 excited state reactivity of diarylethenes from QTAIM and the stress tensor

机译：疲劳和光致变色 s s 1 1 qtaim和应力张量的二芳基丙烯烯的激发状态反应性

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Abstract > The realization of technologically relevant functional systems from idealized photochromic compounds remains elusive due to the double requirement that such switches must possess both highly efficient photo‐isomerization reactivity and extremely low fatigue over a large number of switching cycles. Nowadays, improvements of the switching properties in complex diarylethene structures are mainly attained on a “trial and error” basis through chemical substitutions aimed at tuning the chemical properties of the core of the diarylethene. Therefore, we present new guiding principles to analyze the first excited state reactivity of diarylethenes based on the quantum theory of atoms in molecules (QTAIM) including the stress tensor. This approach straightforwardly provides consistent theoretical justification to partner the already successful symmetric substitution patterns obtained from experiments. The guiding principles provided by QTAIM and stress tensor suggest more complex asymmetric patterns should be included for the systematic design of new technologically relevant functional compounds. The stress tensor trajectory T <sub>σ</sub> ( s ) analysis is used to characterize the photochromism reaction as reusable and the fatigue reaction as irreversible and find candidate sites for alteration by future experiment. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”> <标题类型=“main”>抽象</ title> >从理想的光致变色化合物的技术相关功能系统由于这种开关必须具有高效的双重要求而难以实现。照片异构化反应性和大量开关周期的极低疲劳。如今，通过旨在调整二芳基乙烯的核心的化学性质的化学取代，主要达到​​复杂二芳基甲烯结构中的切换性能的改进。因此，我们提出了基于包括应力张量的分子（Qtaim）中的量子原子的量子原子，来分析新的引导原理来分析二芳烯酮的第一激发状态反应性。这种方法直接提供了一致的理论典范，可以合作从实验中获得的已经成功的对称替代模式。 Qtaim和Regry Tensor提供的指导原则表明，应包括更复杂的不对称模式，以供新技术相关功能化合物的系统设计。应力张量轨迹 t <sub>σ</ sub>（ s </ i>）分析用于表征光致变色反应作为可重复使用和疲劳反应作为不可逆转的反应，并找到候选位点通过未来的实验改变。 </ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第13期</span><b style="margin: 0 2px;">|</b><span>共14页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yang Ping&option=202" target="_blank" rel="nofollow">Yang Ping;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Xu Tianlv&option=202" target="_blank" rel="nofollow">Xu Tianlv;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Momen Roya&option=202" target="_blank" rel="nofollow">Momen Roya;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Azizi Alireza&option=202" target="_blank" rel="nofollow">Azizi Alireza;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kirk Steven R.&option=202" target="_blank" rel="nofollow">Kirk Steven R.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jenkins Samantha&option=202" target="_blank" rel="nofollow">Jenkins Samantha;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>College of Chemistry and Chemical EngineeringKey Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOE College of Chemistry and Chemical Eng;</p> <p>College of Chemistry and Chemical EngineeringKey Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOE College of Chemistry and Chemical Eng;</p> <p>College of Chemistry and Chemical EngineeringKey Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOE College of Chemistry and Chemical Eng;</p> <p>College of Chemistry and Chemical EngineeringKey Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOE College of Chemistry and Chemical Eng;</p> <p>College of Chemistry and Chemical EngineeringKey Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOE College of Chemistry and Chemical Eng;</p> <p>College of Chemistry and Chemical EngineeringKey Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOE College of Chemistry and Chemical Eng;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=diarylethenes&option=203" rel="nofollow">diarylethenes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=photochromism&option=203" rel="nofollow">photochromism;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QTAIM&option=203" rel="nofollow">QTAIM;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=stress tensor&option=203" rel="nofollow">stress tensor;</a> </p> <div class="translation"> 机译：二芳基因;光学变色;qtaim;压力张量; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755905.html">Fatigue and photochromism <i >SS <sub >1</sub>1 excited state reactivity of diarylethenes from QTAIM and the stress tensor</a> <b>[J]</b> . <span> <a 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