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Theoretical investigation on the excited state intramolecular proton coupled charge transfer phenomenon for a novel fluorophore

机译：新型荧光团激发态分子内质子耦合电荷现象的理论研究

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Abstract > We theoretically investigate the excited state behaviors of the novel fluorophore tetraphenylethene‐2‐(2′‐hydroxyphenyl)benzothiazole (TPE‐HBT), which was designed based on the intersection of TPE and HBT, using density functional theory and time‐dependent density functional theory methods. Compared with previous experimental results about fluorescence peaks, our calculated results are in good agreement with experimental data, which further confirms that the theoretical level we used is reasonable. Furthermore, our results confirm that the excited state intramolecular proton transfer (ESIPT) process happens upon photoexcitation, which is distinctly monitored by the infrared spectra and the potential energy curves. In addition, the calculation of highest occupied molecular orbital and lowest unoccupied molecular orbital reveals that the electron density change of proton acceptor because of the intramolecular charge transfer (ICT) process in the S <sub>1</sub> state induces the ESIPT. Moreover, the transition density matrix is worked out to facilitate deeper insight into the ESIPT coupled ICT process. It is hoped that the present work not only elaborates the ESIPT coupled ICT phenomenon and corresponding mechanisms for the TPE‐HBT but also may be helpful to design and develop new materials and applications involved in TPE‐HBT systems in future. </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”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >我们从理论上研究了新型荧光团四苯基乙烯-2-的激发态行为（2'-苯苯基）苯并噻唑（TPE-HBT），基于TPE和HBT的交叉点设计，采用密度泛函理论和时间依赖性密度泛函理论方法。与先前关于荧光峰的实验结果相比，我们的计算结果与实验数据吻合良好，这进一步证实我们使用的理论级别是合理的。此外，我们的结果证实，激发态分子内质子转移（ESIPT）过程发生在光透镜上，其明显被红外光谱和潜在的能量曲线明显监测。此外，最高占用的分子轨道和最低未占用的分子轨道的计算揭示了质子受体的电子密度变化，因为S <sub> 1 </ sub>状态下的分子内电荷转移（ICT）过程诱导eSipt。此外，制定过渡密度矩阵以便于深入了解ESIPT耦合ICT过程。希望本工作不仅阐述了TPE-HBT的ESIPT耦合ICT现象和相应的机制，而且可以有助于设计和开发未来TPE-HBT系统中涉及的新材料和应用。 </ 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-35546/'>《Journal of Physical Organic Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第10期</span><b style="margin: 0 2px;">|</b><span>共7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=Yin Hang&option=202" target="_blank" rel="nofollow">Yin Hang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Shi Ying&option=202" target="_blank" rel="nofollow">Shi Ying;</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>Institute of Atomic and Molecular PhysicsJilin UniversityChangchun China;</p> <p>Institute of Atomic and Molecular PhysicsJilin UniversityChangchun China;</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/4796.html" title="有机化学一般性问题">有机化学一般性问题;</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=excited state intramolecular proton transfer&option=203" rel="nofollow">excited state intramolecular proton transfer;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=intramolecular charge transfer&option=203" rel="nofollow">intramolecular charge transfer;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=potential energy curves&option=203" rel="nofollow">potential energy curves;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=time‐dependent density functional theory&option=203" rel="nofollow">time‐dependent density functional theory;</a> </p> <div class="translation"> 机译：激发态分子内质子转移;分子内电荷转移;潜在的能量曲线;时间依赖性密度泛函理论; 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