Design of Perchlorotriphenylmethyl (PTM) Radical‐Based Compounds for Optoelectronic Applications: The Role of Orbital Delocalization

机译：用于光电应用的高氯丙苯基甲基（PTM）基础甲基化合物的设计：轨道临床化的作用

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Abstract >Perchlorotriphenylmethyl (PTM) radical‐based compounds are widely exploited as molecular switching units. However, their application in optoelectronics is limited by the fact that they exhibit intense absorption bands only in a narrow range of the UV region around 385?nm. Recent experimental works have reported new PTM based compounds which present a broad absorption in the visible region although the origin of this behavior is not fully explained. In this context, Time‐Dependent Density Functional Theory (TD‐DFT) calculations have been performed to rationalize the optical properties of these compounds. Moreover, a new compound based on PTM disubstituted with bistriazene units has been synthetized and characterized to complete the set of available experimental data on related compounds. The results point to the delocalization of the Highest Occupied Molecular Orbital (HOMO) of the substituents along the PTM core as the origin of the new high absorption bands in the visible region. As a consequence, the absorption of the PTM‐based compounds can be tuned via the choice of the nature of the donor substituent, type of connection, and number of substituents. </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”>摘要</标题> >稀氯丙苯基甲基（Ptm）基于基于基于基于的化合物被广泛利用为分子切换单元。然而，它们在光电子中的应用受到仅在385Ω·Nm左右的尺寸范围内表现出狭窄的吸收带。最近的实验工程报道了新的基于PTM的化合物，其在可见区域中具有宽吸收，尽管这种行为的起源未得到充分解释。在这种情况下，已经进行了时间依赖性密度泛函理论（TD-DFT）计算以合理化这些化合物的光学性质。此外，已经合成了一种基于PTM二取代的PTM的新化合物已经合成，并表明了在相关化合物上完成了一组可用的实验数据。结果指出了沿PTM核的最高占用的分子轨道（HOMO）的分子化作为可见区域中新型高吸收带的起源。结果，可以通过选择供体取代基的性质，连接的类型和取代基的数量来调节PTM基化合物的吸收。</ 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-16300/'>《Chemphyschem: A European journal of chemical physics and physical chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第19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=Diez‐Cabanes Valentín&option=202" target="_blank" rel="nofollow">Diez‐Cabanes Valentín;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Seber Gonca&option=202" target="_blank" rel="nofollow">Seber Gonca;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Franco Carlos&option=202" target="_blank" rel="nofollow">Franco Carlos;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bejarano Francesc&option=202" target="_blank" rel="nofollow">Bejarano Francesc;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Crivillers Nuria&option=202" target="_blank" rel="nofollow">Crivillers Nuria;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mas‐Torrent Marta&option=202" target="_blank" rel="nofollow">Mas‐Torrent Marta;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Veciana Jaume&option=202" target="_blank" rel="nofollow">Veciana Jaume;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rovira Concepció&option=202" target="_blank" rel="nofollow">Rovira Concepció;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cornil Jér?me&option=202" target="_blank" rel="nofollow">Cornil Jér?me;</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>Laboratory for Chemistry of Novel MaterialsUniversity of MonsPlace du Parc 20 7000 Mons Belgium;</p> <p>Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)Campus Universitari de UAB08193 Cerdanyola del Vallès (Barcelona) Spain;</p> <p>Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)Campus Universitari de UAB08193 Cerdanyola del Vallès (Barcelona) Spain;</p> <p>Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)Campus Universitari de UAB08193 Cerdanyola del Vallès (Barcelona) Spain;</p> <p>Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)Campus Universitari de UAB08193 Cerdanyola del Vallès (Barcelona) Spain;</p> <p>Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)Campus Universitari de UAB08193 Cerdanyola del Vallès (Barcelona) Spain;</p> <p>Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)Campus Universitari de UAB08193 Cerdanyola del Vallès (Barcelona) Spain;</p> <p>Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)Campus Universitari de UAB08193 Cerdanyola del Vallès (Barcelona) Spain;</p> <p>Laboratory for Chemistry of Novel MaterialsUniversity of MonsPlace du Parc 20 7000 Mons Belgium;</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=Opto-electronics&option=203" rel="nofollow">Opto-electronics;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Polychlorotriphenylmethyl PTM radical&option=203" rel="nofollow">Polychlorotriphenylmethyl PTM radical;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Donor-Acceptor&option=203" rel="nofollow">Donor-Acceptor;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=absorption spectra&option=203" rel="nofollow">absorption spectra;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=TD-DFT calculations&option=203" rel="nofollow">TD-DFT calculations;</a> </p> <div class="translation"> 机译：光电子;聚氯丙苯基甲基PTM自由基;供体 - 受体;吸收光谱;TD-DFT计算; </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 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D.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Williams, F.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Williams, F. </a> <span>1984</span> </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：长程超精细相互作用和溶剂效应揭示有机氧化合物自由基离子的离域离域</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_bulletin-ministry-public-security_thesis/0201273755710.html">公安部商务部国家卫生和计划生育委员会海关总署国家安全生产监督管理总局国家食品药品监督管理总局关于将N-苯乙基-4-哌啶酮、4-苯胺基-N-苯乙基哌啶、N-甲基-1-苯基-1-氯-2-丙胺、溴素、卜苯基-1-丙酮5种物质列人易制毒化学品管理的公告</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=公安部&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 公安部</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=商务部&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,商务部</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=卫生计生委&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,卫生计生委</a> <span> <a href="/journal-cn-23536/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中华人民共和国公安部公报 </a> </span> <span> . 2018</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_gazette-state-council-people-republic-china_thesis/0201293775266.html">国务院办公厅关于同意将N-苯乙基-4-哌啶酮、4-苯胺基-N-苯乙基哌啶、N-甲基-1-苯基-1-氯-2-丙胺、溴素、1-苯基-1-丙酮列入易制毒化学品品种目录的函</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . </a> <span> <a href="/journal-cn-52188/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中华人民共和国国务院公报 </a> </span> <span> . 2017</span><span>,第35期</span> </span> 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href="/academic-journal-cn_journal-zunyi-normal-university_thesis/0201234217032.html">2,3,5,6-四氟苯基与三氟甲基苯基对噁二唑化合物光电性质影响的理论研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=朱万强&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 朱万强</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=杨媛&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,杨媛</a> <span> <a href="/journal-cn-3832/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 遵义师范学院学报 </a> </span> <span> . 2014</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_detail_thesis/0201294458357.html">2,2,3-三氯-3-苯基-3-(3-甲基苯甲酰基)丙腈的合成研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵宙兴&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 赵宙兴</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=叶大钧&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,叶大钧</a> <span> <a href="/journal-cn-57029/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 化学试剂 </a> </span> <span> . 2012</span><span>,第8期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-59024_thesis/020222563972.html">4-(5-甲基-2-取代苯基-4-噁唑)甲氧基苯基亚甲基取代的杂环及丙二酸酯类化合物的设计与合成</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王亚楼&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王亚楼</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘星&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,刘星</a> <span> <a href="/conference-cn-59024/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国药学会学术年会 </a> <span> <span> . 2004</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020312384016.html">N-(N'-取代苯基甘氨酰基)-4-氯-3-乙基-1-甲基-5-唑酰胺类化合物的合成及生物活性研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=方志勇&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 方志勇</a> <span> . 2011</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120103647582.html">一种由2,2-二甲基-N-苯基-丙酰胺合成2-(4-氨基苯基)-2-甲基丙腈化合物的制备方法</a> <b>[P]</b> . <span> 中国专利： CN111187181A </span> <span> . 2020-05-22</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120105891925.html">制备1－(((1(R)－(3－(2－(7－氯－2－喹啉基)－乙烯基)苯基)－3－(2－(1－羟基－1－甲基乙基)苯基)丙基)硫烷基)甲基)环丙乙酸的钠盐的方法</a> <b>[P]</b> . <span> 中国专利： CN101679268A </span> <span> . 2010-03-24</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130419176400.html">Curing agent composition, useful e.g. for radical polymerizable compounds, and as curing agents for a reaction resin mortar based on radical polymerizable compounds, comprises a dicarbonyl compound and a manganese compound</a> <b>[P]</b> . <span> 外国专利：  DE102011078785A1 </span> <span> . 2013-01-10</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：固化剂组合物，例如有用的。自由基聚合性化合物用，作为基于自由基聚合性化合物的反应树脂砂浆的固化剂，包含二羰基化合物和锰化合物 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130463234151.html">IMIDAZOLIDINES SUBSTITUTED BY A HYDROXYMETHYL RADICAL AND A SUBSTITUTED PHENYL RADICAL, PROCESS FOR THEIR PREPARATION, THEIR APPLICATION AS MEDECINES, PHARMACEUTICAL COMPOUNDS CONTAINING THEM AND AN INTERMEDIATE COMPOUND FOR THEIR PREPARATION</a> <b>[P]</b> . <span> 外国专利：  CA1304093C </span> <span> . 1992-06-23</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：由羟甲基和取代的苯氧基取代的咪唑二酮，其制备过程，其作为药物的应用，包含它们的药物化合物以及其制备的中间体 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130427645185.html">METHOD, COMPUTER PROGRAM PRODUCT AND ARTICLE OF MANUFACTURE FOR PROVIDING SERVICE-TO-ROLE ASSIGNMENT TO LAUNCH APPLICATION SERVICES IN ROLE-BASED COMPUTER SYSTEM</a> <b>[P]</b> . <span> 外国专利：  CA2452135C </span> <span> . 2010-06-22</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：在基于角色的计算机系统中提供服务到角色分配以启动应用服务的方法，计算机程序产品和制造物品 </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 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