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首页> 外文期刊>International Journal of Quantum Chemistry >Insight into the π‐hole···π‐electrons tetrel bonds between F 22 ZO (Z?=?C, Si, Ge) and unsaturated hydrocarbons
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Insight into the π‐hole···π‐electrons tetrel bonds between F 22 ZO (Z?=?C, Si, Ge) and unsaturated hydrocarbons

机译：洞察π孔...π-电子在F 2 2 zo（z？=Δc，si，ge）和不饱和烃之间的键

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Abstract > The intermolecular π‐hole···π‐electrons interactions between F <sub>2</sub> ZO (Z?=?C, Si, Ge) molecules and unsaturated hydrocarbons including acetylene, ethylene, 1,3‐butadiene and benzene were constructed to reveal the differences of tetrel bonds forming by carbon and heavier tetrel atoms. The ab initio computation in association with topological analysis of electron density, natural bond orbital, and energy decomposition analysis demonstrate that the strength of Si···π and Ge···π tetrel bonds is much stronger than that of C···π tetrel bonds. The Si···π and Ge···π tetrel bonds exhibit covalent or partially covalent interaction nature, while the weak C···π tetrel bonds display the hallmarks of noncovalent interaction, the electrostatic interaction is the primary influencing factor. The Si···π and Ge···π interactions are determined by both the σ‐ and π‐electron densities, while the C···π interactions are dominated mainly by the π‐electron densities. The π‐hole···π‐electrons tetrel bonds are dominated by electrostatic interaction, and polarization has a comparable contribution in the Si···π and Ge···π tetrel bonds. </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> >分子间π-孔......π-电子在f <sub> 2 </ sub> zo（z？构建包括乙炔，乙烯，1,3-丁二烯和苯包括乙炔，乙烯，1,3-丁二烯和苯的不饱和烃的分子和不饱和烃，以揭示通过碳和较重的丝根原子形成的四键键的差异。与电子密度，天然键轨道和能量分解分析相关联的AB Initio计算表明Si···π和Ge·πtel键的强度比C···π的强度强大四方债券。 SI···π和GE··π键呈现共价或部分共价互动性质，而弱C···π键显示非共价相互作用的标志，静电相互作用是主要影响因素。 Si··Π和Ge·π相互作用由σ-和π-电子密度决定，而C··π相互作用主要由π-电子密度主导。 π-孔···π-电子螺柱粘接通过静电相互作用，并且极化在Si·π和Ge·π键中具有相当的贡献。 </ 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8期</span><b style="margin: 0 2px;">|</b><span>共12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=Shen Shaojie&option=202" target="_blank" rel="nofollow">Shen Shaojie;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zeng Yanli&option=202" target="_blank" rel="nofollow">Zeng Yanli;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Xiaoyan&option=202" target="_blank" rel="nofollow">Li Xiaoyan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Meng Lingpeng&option=202" target="_blank" rel="nofollow">Meng Lingpeng;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhang Xueying&option=202" target="_blank" rel="nofollow">Zhang Xueying;</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>National Demonstration Center for Experimental Chemistry Education College of Chemistry and Material ScienceHebei Normal UniversityShijiazhuang 050024 China;</p> <p>National Demonstration Center for Experimental Chemistry Education College of Chemistry and Material ScienceHebei Normal UniversityShijiazhuang 050024 China;</p> <p>National Demonstration Center for Experimental Chemistry Education College of Chemistry and Material ScienceHebei Normal UniversityShijiazhuang 050024 China;</p> <p>National Demonstration Center for Experimental Chemistry Education College of Chemistry and Material ScienceHebei Normal UniversityShijiazhuang 050024 China;</p> <p>National Demonstration Center for Experimental Chemistry Education College of Chemistry and Material ScienceHebei Normal UniversityShijiazhuang 050024 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=π‐electron density&option=203" rel="nofollow">π‐electron density;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=π‐hole···π‐electrons interactions&option=203" rel="nofollow">π‐hole···π‐electrons interactions;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=tetrel bonds&option=203" rel="nofollow">tetrel bonds;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=topological analysis of electron density&option=203" rel="nofollow">topological analysis of electron density;</a> </p> <div class="translation"> 机译：π-电子密度;π孔...π-电子相互作用;四键;电子密度的拓扑分析; 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Hai-Rong Lu</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=卢海蓉&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,卢海蓉</a> <span> <a href="/conference-cn-64752/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 2016全国博士后学术论坛 </a> <span> <span> . -1</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020314648971.html">含硅过渡金属化合物的合成及磷配体的取代和硅硅键铁铁键之间的复分解复排反应的研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张会利&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张会利</a> <span> . 2001</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120133167.html">减少硅衬底与外延Si或Si<Sub>1-x</Sub>Gex层之间硼浓度的方法</a> <b>[P]</b> . <span> 中国专利： CN1113391C </span> <span> . 2003.07.02</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061203776356.html">SiGe-Si-SiGe异质Ge基固态等离子体PiN二极管的制备方法及其器件</a> <b>[P]</b> . <span> 中国专利： CN106783602B </span> <span> . 2020.06.09</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130488801385.html">Adhesive bonding of alpha-olefin hydrocarbon copolymers by intermediate coating of copolymers of halogenated unsaturated hydrocarbons and ethylene</a> <b>[P]</b> . <span> 外国专利： <!-- 美国专利： --> US3367827A </span> <span> . 1968-02-06</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：通过卤代不饱和烃和乙烯的共聚物的中间涂层对α-烯烃共聚物的粘合 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130472093615.html">DIMERIZATION OF HYDROCARBONS HAVING AT LEAST ONE HYDROGEN ATOM IN THE ALPHA-POSITION AND BETA-GAMMA UNSATURATED DOUBLE BOND</a> <b>[P]</b> . <span> 外国专利： <!-- 日本专利： --> JPS6118726A </span> <span> . 1986-01-27</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：处于至少一个氢原子的位置和β-γ-不饱和双键的烃的二聚化 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130487705091.html">OXIDATIVE DEHYDROGENATION OF NON-AROMATIC CYCLIC HYDROCARBON HAVING AT LEAST ONE UNSATURATED BOND IN SIDE CHAIN</a> <b>[P]</b> . <span> 外国专利： <!-- 美国专利： --> US3502736A </span> <span> . 1970-03-24</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：侧链中至少有一个不饱和键的非芳族环烃的氧化脱氢 </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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