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The electronic structure of molecules with the B?F and B?Cl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds?

机译：鉴于电子定位功能的拓扑分析：多键的拓扑分析：多键的拓扑分析：多键的拓扑分析

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Abstract > Topological analysis of electron localisation function (ELF) has been used to study the nature of the B?X (X?=?F, Cl) bonds in 26 molecules. Twelve small molecules with formal B?X, B?X, and B?X bonds and 14 organoboron molecules with the B?Cl bond from the Cambridge Structural Database have been studied using CCSD, DFT(M062x) methods. As the V (B,F) basin population for the investigated molecules is smaller than 4 and 6e, the existence of B?X, B?X bonds is not confirmed. The results show higher polarity of B?F bonds as compared to the B?Cl bonds. Electronic structure of selected molecules has been discussed from the ELF‐topological perspective. </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</ title> >电子定位功能（ELF）的拓扑分析已被用于研究B的性质 x（x？=Δf，cl）在26分子中键合。使用CCSD，DFT（M062X）方法研究了十二个具有正式B？X，B x，B x，Bα键和14个有机硼分子。使用CCSD，DFT（M062x）方法研究了来自剑桥结构数据库的B 2 CL键。作为所研究分子的 v </ i>（b，f）盆群小于4和6e，未确认B≤x，b≤x键的存在。结果显示与B 2 CL键相比的B 2 F键的极性更高。从精灵拓扑角度讨论了所选分子的电子结构。 </ 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24期</span><b style="margin: 0 2px;">|</b><span>共22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=Mierzwa Grzegorz&option=202" target="_blank" rel="nofollow">Mierzwa Grzegorz;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gordon Agnieszka J.&option=202" target="_blank" rel="nofollow">Gordon Agnieszka J.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Berski Slawomir&option=202" target="_blank" rel="nofollow">Berski Slawomir;</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>Faculty of ChemistryUniversity of WroclawWroclaw Poland;</p> <p>Faculty of ChemistryUniversity of WroclawWroclaw Poland;</p> <p>Faculty of ChemistryUniversity of WroclawWroclaw Poland;</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=B?Cl&option=203" rel="nofollow">B?Cl;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=B?F&option=203" rel="nofollow">B?F;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=chemical bond&option=203" rel="nofollow">chemical bond;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=double bond&option=203" rel="nofollow">double bond;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=electron localisation function&option=203" rel="nofollow">electron localisation function;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lewis structure&option=203" rel="nofollow">Lewis structure;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QCT&option=203" rel="nofollow">QCT;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=quantum chemical topology&option=203" rel="nofollow">quantum chemical topology;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=triple bond&option=203" rel="nofollow">triple bond;</a> </p> <div class="translation"> 机译：b？cl;b？f;化学键;双键;电子定位功能;lewis结构;qct;量子化学拓扑;三键; 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href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王龙军&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王龙军</a> <span> <a href="/conference-cn-67312/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 智能牵引供电系统关键技术及标准研讨会 </a> <span> <span> . 2018</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020311917337.html">弱键(氢键、卤键和锂键)的电子密度拓扑分析方法研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张雪英&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张雪英</a> <span> . 2011</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061204817877.html">一种拓扑分析方法、装置和存储介质</a> <b>[P]</b> . <span> 中国专利： CN110417574B </span> <span> . 2022.01.07</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061204881721.html">走滑断裂体系的拓扑分析方法</a> <b>[P]</b> . <span> 中国专利： CN111624654B </span> <span> . 2022.02.01</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130438907906.html">Functionalization of chemical molecule having e.g. two double bonds or double bond conjugated with structure rich in electrons, useful in (electro)chemical process, is carried out in presence of electrophorus mediator and nucleophilic agent</a> <b>[P]</b> . <span> 外国专利：  FR2867470A1 </span> <span> . 2005-09-16</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：具有例如在电泳介体和亲核试剂的存在下进行两个（具有共轭电子结构的双键或共轭双键，可用于（电子）化学过程） </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130435816291.html">Electronic component bonding aids, bonding electronic components, method of bonding an electronic component bonding the intermediate substrate and the electronic component</a> <b>[P]</b> . <span> 外国专利：  JP3853742B2 </span> <span> . 2006-12-06</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：电子零件粘接助剂，电子零件粘接，将中间基板与电子零件粘接的电子零件粘接方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130419096825.html">Method for assembly of two electronic systems, involves placing flat front face of bonding pad of electronic device on another bonding pad, where former bonding pad is welded to another bonding pad of another electronic device</a> <b>[P]</b> . <span> 外国专利：  FR2980952A1 </span> <span> . 2013-04-05</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> 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