Interaction of Non‐polarizable Cations with Azaborine Isomers and Their Mono‐Substituted Derivatives: Position, Induction, and Non‐Classical Effects Matter

Yourdkhani Sirous; Chojecki Micha?; Korona Tatiana

摘要

Abstract > Progress in BN/CC isosterism has opened an overwhelming urge to find prospective applications of this class of materials. Herein, the interaction of three BN isosteres of benzene, i.?e. 1,2‐, 1,3‐, 1,4‐azaborines and their mono‐substituted derivatives with Na + and Mg 2+ cations has been surveyed in light of symmetry‐adapted perturbation theory (SAPT) and interacting quantum atoms method (IQA). We have found that the orientation of the cations towards azaborines depends considerably on boron and nitrogen dispersion pattern. However, this tendency cannot be justified by electrostatics alone, without taking into account the induction as the major stabilizing factor, and Pauli repulsion, which effectively shapes the potential energy surface. Due to the significant role of induction, molecular electrostatic potentials (MEPs) can predict the interaction strength and anisotropy only if they are obtained from densities perturbed by the effective field of the cations. Through‐bond and through‐space effects of the substituents strongly depend on their position in the ring, where the through‐bond effects are dominated by the inductive contribution. The importance of the induction energy even at short distances, and of the non‐classical IQA component signify the multi‐center covalency character of azaborine‐cation interactions. Therefore, a pure classical view on the interaction between the cation and compounds standing on the organic/inorganic border is to a large extent misleading. </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”> <Title Type =“main”> Abstract </ Title> > BN / CC派对主义者的进展已经开辟了一个压倒性的迫切，寻找这类潜在的应用程序材料。在此，苯的三个BN旁观者的相互作用，I.?E。用Na + </ sup>和mg 2 + </ sup>阳离子的1,2-，1,3-，1,4-氮杂环和它们的单取代衍生物已经被调查了阳离子 - 用于扰动理论（SAPT）和相互作用量子原子方法（IQA）。我们已经发现，阳离子朝向氮杂物的方向取决于硼和氮分散模式。然而，这种趋势不能单独通过静电学合理，而不考虑到作为主要稳定因子的诱导和Pauli排斥，有效地塑造潜在的能量表面。由于诱导的显着作用，仅当它们从受阳离子的有效领域扰乱的密度获得时，分子静电电位（MEP）可以预测相互作用强度和各向异性。通过键</ i>和通过 - 空间的效果强烈取决于它们在环中的位置，其中通过粘合效应由电感引出</我>贡献。诱导能量的重要性即使在短距离和非古典IQA组件的内容也意味着氮杂环阳离子相互作用的多中心共和率</ i>。因此，对站在有机/无机边界的阳离子和化合物之间的相互作用的纯古典观点在很大程度上是误导性。 </ 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22期</span><b style="margin: 0 2px;">|</b><span>共15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=Yourdkhani Sirous&option=202" target="_blank" rel="nofollow">Yourdkhani Sirous;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chojecki Micha?&option=202" target="_blank" rel="nofollow">Chojecki Micha?;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Korona Tatiana&option=202" target="_blank" rel="nofollow">Korona Tatiana;</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>Department of Chemical Physics and OpticsCharles UniversityKe Karlovu 3 CZ- 12116 Prague 2 Czech Republic;</p> <p>Faculty of ChemistryUniversity of Warsawul. Pasteura 1 02-093 Warsaw Poland;</p> <p>Faculty of ChemistryUniversity of Warsawul. Pasteura 1 02-093 Warsaw 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=Azaborine&option=203" rel="nofollow">Azaborine;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=substituent effects&option=203" rel="nofollow">substituent effects;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=IQA&option=203" rel="nofollow">IQA;</a> </p> <div class="translation"> 机译：氮杂曲线;取代基效应;IQA; </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 >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704022115041.html">Interaction of Non‐polarizable Cations with Azaborine Isomers and Their Mono‐Substituted Derivatives: Position, Induction, and Non‐Classical Effects Matter</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yourdkhani Sirous&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Yourdkhani Sirous,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chojecki Micha?&option=202" 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href="/academic-conference-cn_meeting-23237_thesis/02022830756.html">3-取代十五元氮杂内酯衍生物的设计及合成</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张涛&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张涛</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=蒋云霞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,蒋云霞</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=姜凤超&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,姜凤超</a> <span> <a href="/conference-cn-23237/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 2006第六届中国药学会学术年会 </a> <span> <span> . 2006</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020312619632.html">取代基效应对4，4'--二取代氮苄叉苯胺衍生物光谱性能及分子构型的影响</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=卢冰涛&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 卢冰涛</a> <span> . 2011</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120109913431.html">被取代的单氮杂萘衍生物和多氮杂萘衍生物及其用途</a> <b>[P]</b> . <span> 中国专利： CN107428692A </span> <span> . 2017-12-01</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120109144325.html">由杂环衍生物取代的抗真菌5,6‑二氢‑4H‑吡咯并1,2‑a1,4苯并‑二氮杂*类及6H‑吡咯并1,2‑a1,4苯并二氮杂*类</a> <b>[P]</b> . <span> 中国专利： CN106674226A </span> <span> . 2017-05-17</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130468412614.html">SOURCE OF POLARIZED SPIN ELECTRONS USING EMISSIVE CATHODE WITH MICROPOINTES, PHYSICAL APPLICATION OF ELECTRONS-MATTER OR ELECTRON-PARTICLE INTERACTIONS, PHYSICS OF PLASMA, ELECTRON MICROSCOPY</a> <b>[P]</b> . <span> 外国专利：  FR2607623A1 </span> <span> . 1988-06-03</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：微点发射阴极极化自旋电子的来源，电子或电子-粒子相互作用的物理应用，等离子体物理，电子显微镜 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130455632066.html">Derivatives of mono (6-amino-desoxy)cyclodextrin substituted in position 6 with an alpha aminoacid group, process of their preparation and applications</a> <b>[P]</b> . <span> 外国专利：  EP0624599B1 </span> <span> . 1997-07-30</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6位被一个α氨基酸取代的单（6-氨基-脱氧）环糊精的衍生物，其制备方法和应用 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130456121766.html">The α- amino acid residue substituted with 6-position novel mono (6-amino-6-deoxy) cyclodextrin derivatives, their preparation and application</a> <b>[P]</b> . <span> 外国专利：  JP2562281B2 </span> <span> . 1996-12-11</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：被6-位新型单（6-氨基-6-脱氧）环糊精衍生物取代的α-氨基酸残基的制备与应用 </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 rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704022115041','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div class="journalsub-pop-up" style="display: none"> <div 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