A vector‐based representation of the chemical bond for predicting competitive and noncompetitive torquoselectivity of thermal ring‐opening reactions

Azizi Alireza; Momen Roya; Morales‐Bayuelo Alejandro; Xu Tianlv; Kirk Steven R.; Jenkins Samantha

摘要

Abstract > We present a new vector‐based representation of the chemical bond referred to as the bond‐path frame‐work set B = { p , q , r }, where p , q, and r represent three paths with corresponding eigenvector‐following paths with lengths H*, H, and the bond‐path length from the quantum theory of atoms in molecules (QTAIM). We find that longer path lengths H of the ring‐opening bonds predict the preference for the transition state inward (TSIC) or transition state outward (TSOC) of thermal ring opening reactions in agreement with experiment for all five reactions R1‐R5 . Competitiveness and noncompetitiveness have traditionally been considered using activation energies within transition state theory that is known to fail for thermal ring‐opening reactions. Consequently, we find that the activation energy for R3 does not satisfactorily determine competitiveness or provide consistent agreement with experimental yields. We choose a selection of five competitive and noncompetitive reactions; methyl‐cyclobutene ( R1 ), ethyl‐methyl‐cyclobutene ( R2 ), iso‐propyl‐methyl‐cyclobutene ( R3 ), ter‐butyl‐methyl‐cyclobutene ( R4 ), and phenyl‐methyl‐cyclobutene ( R5) . Therefore, in this investigation we provide a new criterion, within the QTAIM framework, to determine whether the reactions R1‐R5 are competitive or noncompetitive. We that find R2 , R3, and R5 are competitive and R1 and R4 are noncompet </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> >我们呈现了称为键合的化学键的基于载体的基于载体的表示帧工作集b = { p </ i>， q </ i>， r </ i>}，其中 p </ i>， q， </ i>和 R </ i>代表具有相应特征向量的三个路径，其在分子中的量子的长度H *，h和键 - 路径长度与分子（qtaim）中的量子原子的键合路径长度。我们发现开环键合的较长路径长度H预测热环开启反应的过渡状态向内（TSIC）或过渡状态向外（TSOC）与所有五种反应的实验相一致，<B> R1-R5 </ b>。传统上已经考虑了在过渡状态理论内的激活能量来考虑竞争力和非竞争力，该激活能量已知对热敏环开度反应失败。因此，我们发现 r3 </ b>的激活能量不令人满意地确定竞争力或与实验产量提供一致的一致性。我们选择五种竞争和非竞争反应的选择;甲基环丁烯（ R1 </ b>），乙基 - 甲基 - 环丁烯（ R 2 </ b>），异丙基 - 甲基 - 环丁烯（ r3 </ b>），ter-丁基 - 甲基 - 环丁烯（ R 4 </ b>），和苯基 - 甲基 - 环丁烯（ R5）</ b>。因此，在本研究中，我们提供了一个新的标准，在Q值框架内，确定反应 r1-r5 </ b>是否具有竞争性或非竞争力。我们发现 r2 </ b>， r3，</ b>和 r5 </ b>是竞争力的，并且 r1 </ b>和 r4 </ b>是非搭便车 </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20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=Azizi Alireza&option=202" target="_blank" rel="nofollow">Azizi Alireza;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Momen Roya&option=202" target="_blank" rel="nofollow">Momen Roya;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Morales‐Bayuelo Alejandro&option=202" target="_blank" rel="nofollow">Morales‐Bayuelo Alejandro;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Xu Tianlv&option=202" target="_blank" rel="nofollow">Xu Tianlv;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kirk Steven R.&option=202" target="_blank" rel="nofollow">Kirk Steven R.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jenkins Samantha&option=202" target="_blank" rel="nofollow">Jenkins Samantha;</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>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOECollege of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha Hunan;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOECollege of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha Hunan;</p> <p>Grupo de Investigaciones Básicas y Clínicas de la Universidad del Sinú (GIBACUS) escuela de medicina Universidad del Sinú seccional Cartagena de IndiasColombia;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOECollege of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha Hunan;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOECollege of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha Hunan;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of MOECollege of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha Hunan;</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=eigenvector‐following&option=203" rel="nofollow">eigenvector‐following;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QTAIM&option=203" rel="nofollow">QTAIM;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=ring‐opening reactions&option=203" rel="nofollow">ring‐opening reactions;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=stress tensor&option=203" rel="nofollow">stress tensor;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=torquoselectivity&option=203" rel="nofollow">torquoselectivity;</a> </p> <div class="translation"> 机译：特征向量;qtaim;开环反应;压力张量;扭矩; </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> 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href="/patent-detail/061203792870.html">用于生物标志物灵敏检测的基于竞争性非共价相互作用的质谱检测方法</a> <b>[P]</b> . <span> 中国专利： CN110376382B </span> <span> . 2020.06.16</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120101310949.html">用于生物标志物灵敏检测的基于竞争性非共价相互作用的质谱检测方法</a> <b>[P]</b> . <span> 中国专利： CN110376382A </span> <span> . 2019-10-25</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130429275405.html">New ruthenium- and osmium-carbene-complex catalysts, which are bonded with chiral carbon atoms or over double bonds at a catalyst base skeleton, useful e.g. in metathesis-reactions, preferably in ring closing metathesis reactions</a> <b>[P]</b> . <span> 外国专利：  DE102007039527A1 </span> <span> . 2009-02-26</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：可用的新的钌-和carb-卡宾-络合物催化剂在催化剂基础骨架上与手性碳原子键合或通过双键键合。在复分解反应中，最好在闭环复分解反应中 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130429275568.html">New ruthenium- and osmium-carbene-complex catalysts, which are bonded with chiral carbon atoms or over double bonds at a catalyst base skeleton, useful e.g. in metathesis-reactions, preferably in ring closing metathesis reactions</a> <b>[P]</b> . <span> 外国专利：  DE102007039695A1 </span> <span> . 2009-02-26</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：可用的新的钌-和carb-卡宾-络合物催化剂在催化剂基础骨架上与手性碳原子键合或通过双键键合。在复分解反应中，最好在闭环复分解反应中 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130451031032.html">CHEMICAL REACTION PREDICTING DEVICE AND METHOD OF PREDICTING CHEMICAL REACTION</a> <b>[P]</b> . <span> 外国专利：  JP2000279800A </span> <span> . 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