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Th@C ₇₆76 . Computational characterization of larger actinide endohedral fullerenes

机译：Th @ C _{76 76。较大的Actinide Endohental富勒烯的计算表征}

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Abstract > The actinide endohedral fullerene Th@C <sub>76</sub> was successfully prepared in a very recent experiment (Wang et al., J. Am. Chem. Soc . 2017 , 139 , 5110) yet without any structural information. In this work, density functional theory calculations revealed that this novel molecule bears a T <sub>d</sub> (19151)‐C <sub>76</sub> cage obeying the isolated pentagon rule. The internal Th atom is off‐centered and resides under a sumanene‐type hexagonal ring, formally donating 4e to the carbon cage. The metal position was rationalized by the structure and charge distribution of the negatively charged cage. Interestingly, an octahedron‐like dynamic trajectory of metal inside the C <sub>76</sub> cage at high temperature was found based on the cage symmetry and located transition state structures. Furthermore, the infrared, NMR, and UV/vis spectra of Th@C <sub>76</sub> were simulated to assist future experimental characterization. </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> >在最近的实验中成功准备了Actinide Endohedral Fullerene Th @ C <sub> 76 </ sub>（Wang Et al。， j。am。化学。Soc </ i>。 2017 </ b>， 139 </ i>，5110）尚未任何结构信息。在这项工作中，密度泛函理论计算显示，这种新颖的分子承受了T <sub> D </ sub>（19151）-c <sub> 76 </ sub>笼子服从孤立的五角大楼规则。内部TH原子是偏心的，并在萨烯型六边形环下，正式向碳笼中的六方环。金属位置通过带负电荷笼的结构和电荷分布合理化。有趣的是，基于保持架对称性和定位过渡状态结构，发现了C <Sub> 76 </ sub>笼内的金属的金属的八面体的动态轨迹。此外，模拟了Th @ C <Sub> 76 </ sub>的红外，NMR和UV / VI光谱以帮助未来的实验表征。 </ 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5期</span><b style="margin: 0 2px;">|</b><span>共9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=Jin Peng&option=202" target="_blank" rel="nofollow">Jin Peng;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Liu Chang&option=202" target="_blank" rel="nofollow">Liu Chang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Ying&option=202" target="_blank" rel="nofollow">Li Ying;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Lanlan&option=202" target="_blank" rel="nofollow">Li Lanlan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhao Yujun&option=202" target="_blank" rel="nofollow">Zhao Yujun;</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 Materials Science and EngineeringHebei University of TechnologyTianjin 300130 People's Republic of China;</p> <p>School of Materials Science and EngineeringHebei University of TechnologyTianjin 300130 People's Republic of China;</p> <p>School of Materials Science and EngineeringHebei University of TechnologyTianjin 300130 People's Republic of China;</p> <p>School of Materials Science and EngineeringHebei University of TechnologyTianjin 300130 People's Republic of China;</p> <p>Key Laboratory for Green Chemical Technology of Ministry of Education Collaborative Innovation Centre of Chemical Science and Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 30072 People's Republic of 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/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=actinide element&option=203" rel="nofollow">actinide element;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory calculations&option=203" rel="nofollow">density functional theory calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=dynamic behavior&option=203" rel="nofollow">dynamic behavior;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=endohedral fullerenes&option=203" rel="nofollow">endohedral fullerenes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spectra simulation&option=203" rel="nofollow">spectra simulation;</a> </p> <div class="translation"> 机译：神奇的元素;密度函数理论计算;动态行为;endoheDral富勒烯;光谱仿真; 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Th@C 7676 . Computational characterization of larger actinide endohedral fullerenes

摘要

Th@C ₇₆76 . Computational characterization of larger actinide endohedral fullerenes