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Mechanisms of the reaction between benzonitrile and 4‐octyne catalyzed by Ni(PMe ₃3 ) ₂2 : A theoretical investigation

机译：Ni（PME _{3 3）_{2 2：一个理论研究}}

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Abstract > The reaction mechanisms of benzonitrile and 4‐octyne catalyzed by Ni(PMe <sub>3</sub> ) <sub>2</sub> have been investigated using density functional theory (DFT) method at the B3LYP/6‐31+G(d,p) level, and the conductor‐like polarizable continuum model (CPCM) model was applied to simulate the solvent effect. The computational results suggest that benzonitrile has three possible paths to generate metallic intermediate. Then insertion and reductive elimination reactions happen between the metallic intermediate and 4‐octyne to yield the final product (Z)‐3‐phenyl‐2‐propyl‐2‐hexenenitrile. The analysis of frontier molecular orbital and electron density difference could help to reveal the substance of this reaction. And the results could provide valuable insights into these types of interactions and related ones. </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”>摘录</标题> > Ni催化苯腈和4-八核的反应机制（PME <sub> 3 < / sub>）<sub> 2 </ sub>已经在b3lyp / 6-31 + g（d，p）水平上使用密度函数理论（dft）方法来研究，以及类似的导体可极化连续体模型（CPCM）模型用于模拟溶剂效果。计算结果表明，苯腈有三种可能的途径以产生金属中间体。然后在金属中间体和4-八核之间发生插入和还原消除反应，得到最终产物（Z）-3-苯基-2-丙基-2-己腈。边防分子轨道和电子密度差异的分析有助于揭示该反应的物质。结果可以为这些类型的互动和相关的结果提供有价值的见解。 </ 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-35546/'>《Journal of Physical Organic Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2019年第5期</span><b style="margin: 0 2px;">|</b><span>共10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=Zhou Da‐Gang&option=202" target="_blank" rel="nofollow">Zhou Da‐Gang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wang Peng&option=202" target="_blank" rel="nofollow">Wang Peng;</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>Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province College of Chemistry and Chemical EngineeringChina West Normal UniversityNanchong China;</p> <p>Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province College of Chemistry and Chemical EngineeringChina West Normal UniversityNanchong China;</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/4796.html" title="有机化学一般性问题">有机化学一般性问题;</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=4‐octyne&option=203" rel="nofollow">4‐octyne;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=benzonitrile&option=203" rel="nofollow">benzonitrile;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=DFT&option=203" rel="nofollow">DFT;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=electron density difference&option=203" rel="nofollow">electron density difference;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=frontier molecular orbital&option=203" rel="nofollow">frontier molecular orbital;</a> </p> <div class="translation"> 机译：4-octyne;苯腈;DFT;电子密度差;前沿分子轨道; </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" 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Mechanisms of the reaction between benzonitrile and 4‐octyne catalyzed by Ni(PMe 33 ) 22 : A theoretical investigation

摘要

Mechanisms of the reaction between benzonitrile and 4‐octyne catalyzed by Ni(PMe ₃3 ) ₂2 : A theoretical investigation