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Mechanistic insights into the efficient intramolecular chemiexcitation of dioxetanones from TD‐DFT and multireference calculations

机译：从TD-DFT和多引导计算中的二氧齐松高效分子内化学抑制的机械洞察力

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Abstract > Despite decades of research, it is still not clear what is the mechanism behind the efficient chemiexcitation of dioxetanones in chemiluminescent and bioluminescent reactions. In fact, long‐standing theories (charge transfer‐initiated luminescence and chemically induced electron‐exchange luminescence) have been demonstrated to not be able to explain this phenomenon. Herein, a theoretical approach using reliable and up‐to‐date methodology was used to address this problem, by focusing on model dioxetanones. Time‐dependent (TD)‐Density functional theory (DFT) and multireference complete‐active‐space second‐order perturbation theory (CASPT2) calculations provided evidence that points to efficient intramolecular chemiexcitation being the result of the reacting molecules having access to a long zone of the Potential energy surface (PES), within the biradicalar region, where S <sub>0</sub> and S <sub>1</sub> are degenerate. Molecules with inefficient chemiexcitation are unable to reach this zone of degeneracy. Our main finding is that access to the region of degeneracy appears to be given due to increased interaction between the keto and CO <sub>2</sub> moieties, as supported by the use of the activation strain model and Born‐Oppenheimer molecular dynamics, which extends the biradical region by delaying the rupture of the peroxide ring. Increased interaction derives from attractive electrostatic interactions between the moieties of dioxetanone. Thus, we hypothesize that efficient chemiexcitation results not only from electron/charge transfer and subsequent charge annihilation but is instead based on the degree of interaction between the keto and CO <sub>2</sub> moieties, which controls the access to a region of degeneracy between the ground and excited states. </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”> <title type =“main”>抽象</ title> >尽管有几十年的研究，但仍然不清楚有效化学抑制背后的机制是什么化学发光和生物发光反应中的二氧齐酮。事实上，已经证明了长期理论（电荷转移发光和化学诱导的电子交换发光）不能解释这种现象。这里，使用可靠和最新方法的理论方法通过专注于模型Dioxetanones来解决这个问题。时间依赖（TD）功能理论（DFT）和多引导完整的空间空间二阶扰动理论（CASPT2）计算提供了有效分子内化学抑制的证据，这是具有长区域的反应分子的结果在BiraDicalar区域内的潜在能量表面（PE），其中 s </ i> <sub> 0 </ sub>和 s </ i> <sub> 1 </ sub>是退化的。化学抑制性低效率的分子无法达到这种退化区。我们的主要发现是，由于keto和co <sub> 2 </ sub>部分之间的相互作用增加，可以获得对退化区域的进入，因为通过使用激活应变模型和出生 - oppenheimer分子动力学支持，通过延迟过氧化物环的破裂来延伸侧剖区域。增加的相互作用源于二氧丙酮部分之间的耐受耐受静电相互作用。因此，我们假设不仅是从电子/电荷转移和随后的电荷湮灭的有效化学渗透结果，而是基于Keto和Co <sub> 2 </ sub>部分之间的相互作用程度，这控制了对区域的访问地面和兴奋状态之间的退化。 </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>2019年第9期</span><b style="margin: 0 2px;">|</b><span>共13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=Pinto da Silva Luís&option=202" target="_blank" rel="nofollow">Pinto da Silva Luís;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Magalh?es Carla M.&option=202" target="_blank" rel="nofollow">Magalh?es Carla M.;</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>Chemistry Research Unit (CIQUP) Department of Chemistry and BiochemistryFaculty of Sciences of University of PortoPorto Portugal;</p> <p>Chemistry Research Unit (CIQUP) Department of Chemistry and BiochemistryFaculty of Sciences of University of PortoPorto Portugal;</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=bioluminescence&option=203" rel="nofollow">bioluminescence;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=chemiluminescence&option=203" rel="nofollow">chemiluminescence;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=computational chemistry&option=203" rel="nofollow">computational chemistry;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=dioxetanones&option=203" rel="nofollow">dioxetanones;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=luminescence&option=203" rel="nofollow">luminescence;</a> </p> <div class="translation"> 机译：生物发光;化学发光;计算化学;二氧杂环酮;发光; 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