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Theoretical investigation on acetylene cyclotrimerization catalysed by TiO ₂2 and Ti

机译：TiO _{2 2和Ti催化乙炔循环化的理论研究}

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Abstract > The reaction mechanisms for acetylene cyclotrimerization using TiO <sub>2</sub> and Ti catalysts were studied by the density functional theory (DFT) method. Interestingly, the reaction catalysed by TiO <sub>2</sub> occurs on the potential energy surface (PES) with a singlet state. For the same reaction catalysed by Ti, spin‐orbit coupling (SOC) calculations were performed to discuss spin inversion between the triplet and singlet PESs. The chance that an electron hops in the vicinity of the minimum‐energy crossing point (MECP) was verified regarding the Landau‐Zener model. The possibilities of single ( <mat:math display="inline" overflow="scroll" altimg="urn:x-wiley:08943230:media:poc3934:poc3934-math-0001" wiley:location="equation/poc3934-math-0001.png"> <mat:msubsup> <mat:mi>P</mat:mi> <mat:mn>1</mat:mn> <mat:mi mathvariant="italic">ISC</mat:mi> </mat:msubsup> </mat:math> ) and double ( <mat:math display="inline" overflow="scroll" altimg="urn:x-wiley:08943230:media:poc3934:poc3934-math-0002" wiley:location="equation/poc3934-math-0002.png"> <mat:msubsup> <mat:mi>P</mat:mi> <mat:mn>2</mat:mn> <mat:mi mathvariant="italic">ISC</mat:mi> </mat:msubsup> </mat:math> ) at MECP1 (SOC?=?253.38?cm ?1 ) are about 0.35 and 0.46, respectively. The energetic span model developed by Kozuch was applied in the above reactions. The turnover frequency (TOF)‐determining transition state (TDTS) and TOF‐determining intermediate (TDI) were verified. The TOF value indicates that Ti is a more active catalyst compared with TiO <sub>2</sub> in C <sub>2</sub> H <sub>2</sub> cyclotrimerization. </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</标题> >使用TiO <sub> 2 </ sub>和Ti催化剂的反应机制乙炔循环化由密度泛函理论（DFT）方法研究。有趣的是，通过TiO <sub> 2 </ sub>催化的反应发生在潜在的能量表面（PE）上，具有单线状态。对于通过Ti催化的相同反应，进行旋转轨道耦合（SOC）计算，以讨论三联和单线嘴巴之间的旋转反转。关于Landau-zener模型的验证了最小能量交叉点附近的电子跳跃的机会。单个（<mat：math显示=“内联”overimg =“滚动”Altimg =“URN：X-Wiley：08943230：媒体：PoC3934：PoC3934-Math-0001”Wiley：Location =“等式/ PoC3934-Math -0001.png“> <may：msubsup> <mat：mi> p </ mat：mi> <mat：mn> 1 </ mat：mn> <mat：mi mathvariant =”斜体“> iSC </ mat： mi> </ mat：msubsup> </ mat：math>）和double（<mat：math显示=“内联”overflow =“滚动”Altimg =“URN：X-Wiley：08943230：Media：Poc3934：Poc3934-Math -0002“Wiley：Location =”等式/ PoC3934-Math-0002.png“> <MAT：MSUBUP> <MAT：MI> P </ MAT：MI> <MAT：MN> 2 </ MAT：MN> <MAT ：MI Mathvariant =“斜体”> ISC </ MAT：MI> </ MAT：MSUBUP> </ MAT：MATH>）在MECP1（SOC？= 253.38？CM <SUP> 1 </ SUP>）是关于0.35和0.46分别。 Kozuch开发的能量跨度模型应用于上述反应。验证了周转频率（TOF） - 确定过渡状态（TDT）和TOF确定中间体（TDI）。 TOF值表明，与TiO <sub> 2 </ sub> H <sub> 2 </ sub>循环转化相比，Ti是更活跃的催化剂。 </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=Deng Zhe‐Peng&option=202" target="_blank" rel="nofollow">Deng Zhe‐Peng;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wang Yong‐Cheng&option=202" target="_blank" rel="nofollow">Wang Yong‐Cheng;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mou Dan&option=202" target="_blank" rel="nofollow">Mou Dan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sun Yu&option=202" target="_blank" rel="nofollow">Sun Yu;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Da Hu&option=202" target="_blank" rel="nofollow">Da Hu;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Gao Jian‐De&option=202" target="_blank" rel="nofollow">Gao Jian‐De;</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 Chemistry and Chemical EngineeringNorthwest Normal UniversityLanzhou China;</p> <p>College of Chemistry and Chemical EngineeringNorthwest Normal UniversityLanzhou China;</p> <p>Huining No. 1 Middle SchoolHuining County China;</p> <p>Experiment Center of Northwest University for NationalitiesLanzhou China;</p> <p>Running Maintenance DepartmentGansu Computing CenterLanzhou China;</p> <p>Gansu University of Chinese MedicineLanzhou 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=alkynes&option=203" rel="nofollow">alkynes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=cyclotrimerization&option=203" rel="nofollow">cyclotrimerization;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=kinetics&option=203" rel="nofollow">kinetics;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spin crossover&option=203" rel="nofollow">spin crossover;</a> </p> <div class="translation"> 机译：alkynes;循环化;密度函数理论;动力学;旋转交叉; 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class="tuijian_authcolor"> . 物理化学学报 </a> </span> <span> . 2006</span><span>,第006期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-southwest-minzu-university-natural-science-edition_thesis/0201288751265.html">乙炔三聚环化制苯反应机理的理论研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=余盛萍&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 余盛萍</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=郭晓蕊&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,郭晓蕊</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=石佳玉&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,石佳玉</a> <span> <a href="/journal-cn-4554/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 西南民族大学学报（自然科学版） </a> </span> <span> . 2021</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_chinese-journal-catalysis_thesis/0201280713725.html">单原子催化剂Ti/Ti3C2O2催化氧化甲醛的密度泛函理论研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=周君慧&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 周君慧</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘冠兰&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,刘冠兰</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=姜全国&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,姜全国</a> <span> <a href="/journal-cn-28399/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 催化学报 </a> </span> <span> . 2020</span><span>,第010期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-9391_thesis/020222323989.html">以纳米TiO2为载体制备V/Ti催化剂及其对氯苯催化氧化性能的研究</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=秦昆&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 秦昆</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘善堂&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,刘善堂</a> <span> <a href="/conference-cn-9391/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第七届全国环境催化与环境材料学术会议 </a> <span> <span> . 2011</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020311601839.html">气相中[VO3]-催化CH3OH与O2反应以及TiO2,Ti催化乙炔成环循环反应的理论探究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=牟丹&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 牟丹</a> <span> . 2015</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120111908355.html">一种利用Ti基MOF原位衍生合成TiO<Sub>2</Sub>-Ti<Sub>3</Sub>C<Sub>2</Sub>Tx复合光催化剂及其应用</a> <b>[P]</b> . <span> 中国专利： CN111841592A </span> <span> . 2020-10-30</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120104074468.html">一种高催化活性Ti/TiO<Sub>2</Sub>NT/NiO-C/PbO<Sub>2</Sub>电极及其电催化降解孔雀石绿的方法</a> <b>[P]</b> . <span> 中国专利： CN111547821A </span> <span> . 2020-08-18</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130412595452.html">Method to tune TiO<Sub>x </Sub>stoichiometry using atomic layer deposited Ti film to minimize contact resistance for TiO<Sub>x</Sub>/Ti based MIS contact scheme for CMOS</a> <b>[P]</b> . <span> 外国专利：  US9478411B2 </span> <span> . 2016-10-25</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：使用原子层沉积的Ti膜调整TiO <Sub> x </ Sub>化学计量的方法，以使基于TiO <Sub> x </ Sub> / Ti的CMOS MIS接触方案的接触电阻最小化 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130409939803.html">HIGH-GRADE METHOD OF ILMENITE ORE, MANUFACTURING METHOD OF HIGH-GRADE TIO2 USING THE SAID METHOD AND HIGH-GRADE TIO2 PRODUCED BY THE SAID MANUFACTURING METHOD, FOR TI-RAW MATERIALS</a> <b>[P]</b> . <span> 外国专利：  US2017253948A1 </span> <span> . 2017-09-07</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：钛铁矿的高品位方法，利用SAID方法制造高品位TiO2的方法以及由SAID制造方法生产的高品位TiO2的TI-RAW材料 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130408480657.html">METHOD OF INVESTIGATING THERMAL STRESSES ARISING IN SOLID MATERIAL BODY WITH POLARIZATION-OPTICAL METHOD ON MODEL FROM PIEZO-OPTICAL MATERIAL UNDER LOCAL HEAT FLOW IMPACT ON THEM WITH THEORETICAL COEFFICIENT DETERMINATION OF THERMAL STRESS CONCENTRATION</a> <b>[P]</b> . <span> 外国专利：  RU2621458C1 </span> <span> . 2017-06-06</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：基于局部热流作用的压电材料模型的极化光法研究固体材料中的热应力，并通过理论确定热应力浓度 </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('0704025793828','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" style="display: none"> <div class="journal-sub"> <h2>期刊订阅</h2> <img 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Theoretical investigation on acetylene cyclotrimerization catalysed by TiO 22 and Ti

摘要

Theoretical investigation on acetylene cyclotrimerization catalysed by TiO ₂2 and Ti