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Theoretical insight into the excited‐state proton transfer process: Role of the substituent ‐CN on HBT system

机译：理论洞察兴奋状态质子转移过程：取代基-CN对HBT系统的作用

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Abstract > In this work, using density functional theory and time‐dependent density functional theory methods, we theoretically studied the excited‐state behaviors of 3 novel 2‐(2‐hydroxyphenyl)benzothiazole (HBT) derivatives (HBT‐H‐H, HBT‐CN‐H, and HBT‐CN‐CN). Analyses about primary chemical structures such as bond lengths and bond angles, we found that all the intramolecular hydrogen bonds in these 3 structures should be strengthened in the S <sub>1</sub> state upon the photoexcitation. Exploring the infrared vibrational spectra at the hydrogen bonds groups, we confirmed that nonsubstitutional HBT‐H‐H structure might play more important roles in the excited‐state intramolecular proton transfer (ESIPT) reaction than HBT‐CN‐H and HBT‐CN‐CN. Further, investigating vertical excitation process, it can be revealed that charge redistribution involved in hydrogen bonding moieties could facilitate the ESIPT reaction. Based on constructing potential energy curves of both S <sub>0</sub> and S <sub>1</sub> states, we confirmed that the substituents on HBT systems can reasonably regulate and control the ESIPT processes because of the different potential energy barriers. We deem that this present work not only elaborates the different excited‐state behaviors of HBT‐H‐H, HBT‐CN‐H, and HBT‐CN‐CN but also may play important roles in designing and developing new materials and applications involved in 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> >在这项工作中，使用密度泛函理论和时间依赖密度的功能理论方法，我们理论上研究了3种新型2-（2-羟基苯基）苯并噻唑（HBT）衍生物（HBT-H-H，HBT-CN-H和HBT-CN-CN）的激发态行为。关于粘合长度和键角等初级化学结构的分析，我们发现在光透镜上的S <sub> 1 </ sub>状态下应加强这些3结构中的所有分子内氢键。在氢键组中探索红外振动光谱，我们证实不如HBT-CN-H和HBT-CN-CN在激发态分子内质子转移（ESIPT）反应中发挥更重要的作用。。此外，研究垂直激发过程，可以揭示氢键部分中涉及的电荷再分布可以促进ESIPT反应。基于构建S <sub> 0 </ sub>和s <sub> 1 </ sub>状态的潜在能量曲线，我们证实HBT系统上的取代基由于不同的潜力而合理调节和控制ESIPT过程能量障碍。我们认为，此目前的工作不仅阐述了HBT-H-H，HBT-CN-H和HBT-CN-CN的不同兴奋状态行为，而且也可能在设计和开发所涉及的新材料和应用中起重要作用HBT系统将来。 </ 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7期</span><b style="margin: 0 2px;">|</b><span>共8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=Tong Yuping&option=202" target="_blank" rel="nofollow">Tong Yuping;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mei Wanwan&option=202" target="_blank" rel="nofollow">Mei Wanwan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ma Juntao&option=202" target="_blank" rel="nofollow">Ma Juntao;</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>School of Civil Engineering and CommunicationNorth China University of Water Resources and Electric PowerZhengzhou China;</p> <p>School of Civil Engineering and CommunicationNorth China University of Water Resources and Electric PowerZhengzhou China;</p> <p>School of Civil Engineering and CommunicationNorth China University of Water Resources and Electric PowerZhengzhou 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=charge transfer&option=203" rel="nofollow">charge transfer;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=IR vibrational spectra&option=203" rel="nofollow">IR vibrational spectra;</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=pull‐push electron&option=203" rel="nofollow">pull‐push electron;</a> </p> <div class="translation"> 机译：电荷转移;IR振动光谱;潜在的能量曲线;拉推电子; 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href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=肖健云&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,肖健云</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵素萍&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,赵素萍</a> <span> <a href="/conference-cn-23289/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第五届全国鼻咽癌学术会议 </a> <span> <span> . 2006</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020316307389.html">HBT衍生物的激发态分子内质子转移方向性的理论研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=苏醒&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 苏醒</a> <span> . 2021</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061204675307.html">一种利用二阶控制系统理论和过程图像综合评价振荡热管启动性能的方法</a> <b>[P]</b> . <span> 中国专利： CN109782597B </span> <span> . 2021.09.21</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120112741574.html">一种基于仿真的系统理论过程分析方法</a> <b>[P]</b> . <span> 中国专利： CN112783005A </span> <span> . 2021-05-11</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130403980686.html">INITIATORS OF RADICAL POLYMERIZATION BY FLUORESCENT ATTRAN TRANSFER VIA THE INTRAMOLECULAR PROTONIC TRANSFER IN THE EXCITED STATE (ESIPT) AND FLUORESCENT POLYMERS OBTAINED BY THIS METHOD</a> <b>[P]</b> . <span> 外国专利：  BR102017026077A2 </span> <span> . 2019-06-25</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：通过激发态的分子内质子转移（ESIPT）和通过这种方法获得的含氟聚合物，通过荧光原子转移进行自由基聚合的引发剂 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130440132470.html">Process for the determination of the primary structure of the messenger RNA coding for the endooligopeptidase the human (heopa) (GenBank ACC nu00b0af217798 and its protein sequence (GenBank ACC (aaf24516, for the determination of eopa gene of human.And for the production of recombinant human eopa; the process for generation of antibodies to heopa; standardization process and use of synthetic substrates for the determination of the properties bioquu00ecMicah and proteolu00ecticas of heopa; process identification and production of eopa inhibitors.Production of antibodies with inhibitory activity on the activity catalu00ectica and on the interaction with oligopeptu00ecdeos; identification method of proteu00ecna in congenital pathologies.Infectious and degenerative central nervous system, and method of determining the role of eopa in immunological processes; method of diagnosis immuno quu00ecmico and / or enzymatic, for the prevention.The evolution of Pathology, prognosis or trea</a> <b>[P]</b> . <span> 外国专利：  BR0305688A </span> <span> . 2005-08-30</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：确定编码人（heopa）（GenBank ACC n u00b0af217798）和其蛋白质序列（GenBank ACC（aaf24516）的内切寡肽酶的信使RNA一级结构的方法，用于确定人的eopa基因。重组人eopa的生产; heopa抗体的产生过程;标准化过程以及合成底物用于测定heopa bioqu micah和蛋白醇的特性;过程鉴定和eopa抑制剂的生产。对猫的活性和与寡肽的相互作用具有抑制活性;在先天性病理中鉴定蛋白的方法。传染性和退化性中枢神经系统，以及确定eopa在免疫过程中的作用的方法;诊断方法免疫组和/或酶制剂，用于预防。病理，预后或治疗的演变 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130501402214.html">COMPOUNDS HAVING EXCITED STATE INTRAMOLECULAR PROTON TRANSFER (ESIPT) CHARACTER FOR USE IN TREATING AND/OR PREVENTING SUNBURN AND/OR PREVENTING U.V. DAMAGE</a> <b>[P]</b> . <span> 外国专利：  EP3938355A1 </span> <span> . 2022-01-19</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：具有激发态分子内质子转移的化合物（ESIPT）特征，用于治疗和/或预防晒伤和/或预防U.V。损害 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704025793742','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div class="journalsub-pop-up" style="display: none"> <div class="journal-sub"> <h2>期刊订阅</h2> <img 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