A valence bond description of the bromine halogen bond

机译：溴卤素键的价键描述

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Abstract > A theoretical investigation on the nature of the halogen bond through a valence‐bond approach has been carried out with two main goals: (a) finding further confirmations of already existing explanations on the physical origins of the halogen bond and (b) possibly enriching the current models with new details. To achieve these goals we have exploited the spin‐coupled method and we have performed computations on RBr?NH <sub>3</sub> dimers characterized by a different electron withdrawing power of substituent ?R to the bromine atom. The analysis of typical spin‐coupled descriptors (eg, shapes and overlaps of the spin‐coupled orbitals, weights of the spin‐coupled structures) in the different cases and in function of the distance between the monomers allowed us to draw qualitative conclusions about the formation and the strength of the halogen bonds. In particular, the investigation not only confirmed the validity of already existing models (ie, σ‐hole and lump‐hole models) but also highlighted interesting new features, such as the fact that the depletion of electron density around the bromine atom does not extend only toward the acceptor of the halogen bond, but also in the opposite direction (toward the substituent of the halogen), thus forming a sort of σ‐tunnel, rather than a simple σ‐hole. </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”>抽象</ title> >通过价键方法的卤素键性质的理论研究出于两个主要目标：（a）发现已经对卤素键的物理起源的现有解释的进一步确认，（b）可能丰富了目前的模型。为了实现这些目标，我们已经利用了旋转耦合方法，我们在RBRα的计算上进行了计算，其特征在于取代基α的不同电子抽出功率，其特征在于溴原子。在不同的情况下，分析典型的自旋耦合描述符（例如，旋转耦合轨道的形状和重叠，旋转耦合结构的重量），并且单体之间的距离的功能允许我们汲取关于该的定性结论形成和卤素键的强度。特别地，调查不仅证实了已经现有模型的有效性（即Σ-孔和块状孔模型），而且还强调了有趣的新功能，例如溴原子周围电子密度耗尽的事实不会延伸仅朝向卤素键的受体，也沿相反方向（朝向卤素的取代基），从而形成一种σ隧道，而不是简单的Σ孔。 </ 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>2019年第15期</span><b style="margin: 0 2px;">|</b><span>共11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=Franchini Davide&option=202" target="_blank" rel="nofollow">Franchini Davide;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Genoni Alessandro&option=202" target="_blank" rel="nofollow">Genoni Alessandro;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Dapiaggi Federico&option=202" target="_blank" rel="nofollow">Dapiaggi Federico;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pieraccini Stefano&option=202" target="_blank" rel="nofollow">Pieraccini Stefano;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sironi Maurizio&option=202" target="_blank" rel="nofollow">Sironi Maurizio;</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>Dipartimento di Chimica and INSTM UdRUniversità degli Studi di MilanoVia Golgi 19 20133 Milan Italy;</p> <p>Université de Lorraine &</p> <p>CNRS Laboratoire de Physique et Chimie Théoriques (LPCT) UMR CNRS 7019 1 Boulevard Arago57078 Metz France;</p> <p>Dipartimento di Chimica and INSTM UdRUniversità degli Studi di MilanoVia Golgi 19 20133 Milan Italy;</p> <p>Dipartimento di Chimica and INSTM UdRUniversità degli Studi di MilanoVia Golgi 19 20133 Milan Italy;</p> <p>Dipartimento di Chimica and INSTM UdRUniversità degli Studi di MilanoVia Golgi 19 20133 Milan Italy;</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=halogen bond&option=203" rel="nofollow">halogen bond;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spin‐coupled&option=203" rel="nofollow">spin‐coupled;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=valence bond&option=203" rel="nofollow">valence bond;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=σ‐hole&option=203" rel="nofollow">σ‐hole;</a> </p> <div class="translation"> 机译：卤素键;旋转耦合;价键;Σ孔; 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