A Quantitative Model for Alkane Nucleophilicity Based on C?H Bond Structural/Topological Descriptors

Besora Maria; Olmos Andrea; Gava Riccardo; Noverges Bárbara; Asensio Gregorio; Caballero Ana; Maseras Feliu; Pérez Pedro J.

摘要

Abstract >A first quantitative model for calculating the nucleophilicity of alkanes is described. A statistical treatment was applied to the analysis of the reactivity of 29 different alkane C?H bonds towards in?situ generated metal carbene electrophiles. The correlation of the recently reported experimental reactivity with two different sets of descriptors comprising a total of 86 parameters was studied, resulting in the quantitative descriptor‐based alkane nucleophilicity (QDEAN) model. This model consists of an equation with only six structural/topological descriptors, and reproduces the relative reactivity of the alkane C?H bonds. This reactivity can be calculated from parameters emerging from the schematic drawing of the alkane and a simple set of sums. </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> 第一种用于计算烷烃的亲核性的第一定量模型。将统计处理应用于29种不同的烷烃C-H键的反应性分析朝向α原位生成的金属上皮亲物。研究了近期报道的实验反应性与总共86个参数的两组不同描述符的相关性，导致定量描述符基烷烃亲核性（Qdean）模型。该模型包括仅具有六种结构/拓扑描述夹的等式，并再现烷烃C-H键的相对反应性。这种反应性可以根据从烷烃的示意图和简单的总和的示意图中出现的参数计算。</ p> </摘要> </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-19011/'>《Angewandte Chemie》</a> <b style="margin: 0 2px;">|</b><span>2020年第8期</span><b style="margin: 0 2px;">|</b><span>共5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=Besora Maria&option=202" target="_blank" rel="nofollow">Besora Maria;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Olmos Andrea&option=202" target="_blank" rel="nofollow">Olmos Andrea;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gava Riccardo&option=202" target="_blank" rel="nofollow">Gava Riccardo;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Noverges Bárbara&option=202" target="_blank" rel="nofollow">Noverges Bárbara;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Asensio Gregorio&option=202" target="_blank" rel="nofollow">Asensio Gregorio;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Caballero Ana&option=202" target="_blank" rel="nofollow">Caballero Ana;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Maseras Feliu&option=202" target="_blank" rel="nofollow">Maseras Feliu;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pérez Pedro J.&option=202" target="_blank" rel="nofollow">Pérez Pedro J.;</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>Institute of Chemical Research of Catalonia (ICIQ)The Barcelona Institute of Science and TechnologyAvgda. Pa?sos Catalans 16 43007 Tarragona Spain;</p> <p>Departamento de Química Orgánica Facultad de FarmaciaUniversitat de ValènciaBurjassot 46100 València Spain;</p> <p>Laboratorio de Catálisis HomogéneaUniversidad de Huelva21007 Huelva Spain;</p> <p>Departamento de Química Orgánica Facultad de FarmaciaUniversitat de ValènciaBurjassot 46100 València Spain;</p> <p>Departamento de Química Orgánica Facultad de FarmaciaUniversitat de ValènciaBurjassot 46100 València Spain;</p> <p>Laboratorio de Catálisis HomogéneaUniversidad de Huelva21007 Huelva Spain;</p> <p>Institute of Chemical Research of Catalonia (ICIQ)The Barcelona Institute of Science and TechnologyAvgda. Pa?sos Catalans 16 43007 Tarragona Spain;</p> <p>Laboratorio de Catálisis HomogéneaUniversidad de Huelva21007 Huelva Spain;</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/1188.html" title="应用化学">应用化学;</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=alkanes&option=203" rel="nofollow">alkanes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=C?H functionalization&option=203" rel="nofollow">C?H functionalization;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=nucleophilicity&option=203" rel="nofollow">nucleophilicity;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=reactivity&option=203" rel="nofollow">reactivity;</a> </p> <div class="translation"> 机译：烷烃;C？H官能化;亲核;反应性; </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/0704028161536.html">A Quantitative Model for Alkane Nucleophilicity Based on C?H Bond Structural/Topological Descriptors</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Besora Maria&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Besora Maria,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Olmos Andrea&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Olmos Andrea,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gava Riccardo&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Gava Riccardo,</a> <a href="/journal-foreign-19011/" target="_blank" rel="nofollow" class="tuijian_authcolor">Angewandte Chemie .</a> <span>2020</span><span>,第8期</span> </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：基于Cα键结构/拓扑描述夹的烷烃亲核性的定量模型</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-foreign_thermodynamic-reversible-invertible-irreversible-reactions_thesis/020419312490.html">DESIGN OF TOPOLOGICAL INDICES. 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