Computational exploration of Pd‐catalyzed C–H bond activation reactions

机译：PD催化的C-H键活化反应的计算探索

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Abstract >Quantum chemistry is widely used to the mechanistic studies of organic and organometallic reactions. In this Review, we described the various mechanisms of palladium‐catalyzed C–H bond activation reactions, including oxidative addition, σ‐bond metathesis, 1,2‐addition, electrophilic aromatic substitution, concerted metalation‐deprotonation (CMD), and Heck‐type mechanism. The different CMD models with acetate as the base, with amidate as the base, and with the bimetallic complex are also highlighted. </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”>摘要</标题> >量子化学广泛用于有机和有机金属反应的机械研究。在该综述中，我们描述了钯催化的C-H键活化反应的各种机制，包括氧化添加，σ-键复位，1,2-加入，亲电芳族取代，齐全的金属化 - 去质子化（CMD），以及类型机制。具有醋酸盐的不同CMD型号，作为基础，作为基础，也突出了双金属复合物。</ 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>2018年第21期</span><b style="margin: 0 2px;">|</b><span>共9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=Yang Yun‐Fang&option=202" target="_blank" rel="nofollow">Yang Yun‐Fang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=She Yuanbin&option=202" target="_blank" rel="nofollow">She Yuanbin;</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>College of Chemical EngineeringZhejiang University of TechnologyHangzhou Zhejiang China;</p> <p>College of Chemical EngineeringZhejiang University of TechnologyHangzhou Zhejiang 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/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=C–H bond activation&option=203" rel="nofollow">C–H bond activation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=CMD&option=203" rel="nofollow">CMD;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=computational organic chemistry&option=203" rel="nofollow">computational organic chemistry;</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=reaction mechanisms&option=203" rel="nofollow">reaction mechanisms;</a> </p> <div class="translation"> 机译：C-H键活化;CMD;计算有机化学;DFT;反应机制; 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href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=谢吴成&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,谢吴成</a> <span> <a href="/journal-cn-9122/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 广东化工 </a> </span> <span> . 2021</span><span>,第017期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-6670_thesis/020221732492.html">成键导向的C-H键活化及与不饱和分子的环化反应</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王佰全&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王佰全</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李滨&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,李滨</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=谭星&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,谭星</a> <span> <a href="/conference-cn-6670/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第十七届全国金属有机化学学术讨论会 </a> <span> <span> . 2012</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313244255.html">羧基无痕导向的Pd催化2-硝基苯甲酸邻位C-H键活化的官能团化反应</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=宋园园&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 宋园园</a> <span> . 2017</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120113961916.html">一种用于烷烃C-H键活化偶联反应的金属有机框架的制备方法及其应用</a> <b>[P]</b> . <span> 中国专利： CN114031786A </span> <span> . 2022-02-11</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120102588781.html">新铱催化剂配合物及由其制得的C-H键活化产物</a> <b>[P]</b> . <span> 中国专利： CN103917505A </span> <span> . 2014-07-09</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130501016010.html">Pd(II)-catalyzed enantioselective β-methylene C(sp3)—H bond activation</a> <b>[P]</b> . <span> 外国专利：  US11186563B2 </span> <span> . 2021-11-30</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：Pd（ii） - 催化映选择性β-亚甲基C（SP3）-H键活化 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130501004150.html">Pd(II)-catalyzed enantioselective β-methylene C(sp3)—H bond activation</a> <b>[P]</b> . <span> 外国专利：  US11186563B2 </span> <span> . 2021-11-30</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：Pd（ii） - 催化映选择性β-亚甲基C（SP3）-H键活化 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130402628816.html">PD(II)-CATALYZED ENANTIOSELECTIVE BETA-METHYLENE C(SP3)-H BOND ACTIVATION</a> <b>[P]</b> . <span> 外国专利：  EP3440056A4 </span> <span> . 2019-11-27</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：PD（II）催化的对映选择性β-亚甲基C（SP3）-H键的活化 </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('0704019755823','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" 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