Quantum chemical design of rotary molecular motors

机译：旋转分子电机量子化学设计

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Abstract > This tutorial review describes how recent quantum chemical calculations and non‐adiabatic molecular dynamics simulations have provided valuable guidelines and insights for the design of more powerful synthetic rotary molecular motors. Following a brief overview of the various types of rotary motors synthesized to date, we present computationally identified steric and electronic approaches to significantly reduce the free‐energy barriers of the critical thermal isomerization steps of chiral overcrowded alkenes, a main class of motors whose potential for many different kinds of applications is well documented. Furthermore, we describe how computational research in this field has provided new motor designs that differ from overcrowded alkenes by either (1) completing a full 360° rotation through fewer steps, (2) exhibiting more efficient photochemical steps, or (3) requiring fewer chiral features for their function, including a design that even in the absence of a stereocenter achieves unidirectional rotary motion from two Z / E photoisomerizations alone. </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><抽象类型=“主”> <标题类型=“主”>摘要</ title> >本教程综述了量子计算和非绝热分子动力学模拟如何近期化工提供了宝贵的指导和见解的设计更强大的合成旋转分子马达。继各类合成迄今旋转电机的简要概述，我们提出了计算鉴定空间和电子办法显著减少手人满为患烯烃的关键热异构化步骤的自由能的障碍，一个主类电机，其潜力许多不同类型的应用程序是有据可查的。此外，我们描述在这一领域的计算研究如何已经提供了通过（1）从拥挤的烯烃不同完成一个完整的360°旋转通过更少的步骤，（2）表现出更高效的光化学步骤，或（3）需要较少的新电动机设计手性特征为它们的功能，包括：即使在不存在立构中心的从两个实现单向旋转运动设计的ž</ I> / <I>电子</ i>的单独photoisomerizations。 </ 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1期</span><b style="margin: 0 2px;">|</b><span>共17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=Oruganti Baswanth&option=202" target="_blank" rel="nofollow">Oruganti Baswanth;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wang Jun&option=202" target="_blank" rel="nofollow">Wang Jun;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Durbeej Bo&option=202" target="_blank" rel="nofollow">Durbeej Bo;</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>Division of Theoretical ChemistryIFM Link?ping UniversityLink?ping SE‐581 83 Sweden;</p> <p>Division of Theoretical ChemistryIFM Link?ping UniversityLink?ping SE‐581 83 Sweden;</p> <p>Division of Theoretical ChemistryIFM Link?ping UniversityLink?ping SE‐581 83 Sweden;</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=chirality&option=203" rel="nofollow">chirality;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=molecular motors&option=203" rel="nofollow">molecular motors;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=non‐adiabatic molecular dynamics&option=203" rel="nofollow">non‐adiabatic molecular dynamics;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=photoisomerization&option=203" rel="nofollow">photoisomerization;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=steric interactions&option=203" rel="nofollow">steric interactions;</a> </p> <div class="translation"> 机译：手性;分子电机;非绝热分子动力学;光偏见;空间相互作用; </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/0704019755769.html">Quantum chemical design of rotary molecular motors</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Oruganti Baswanth&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Oruganti Baswanth,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wang Jun&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Wang Jun,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Durbeej Bo&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Durbeej Bo </a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第1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：旋转分子电机量子化学设计</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-foreign_journal-the-american-chemical-society_thesis/0204111957039.html">Progress toward a Rationally Designed, Chemically Powered Rotary Molecular Motor</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=T. 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meeting on information display;Asia display 2008 .</a> <span>2008</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：等离子显示屏中MgO保护层设计的分子动力学和量子化学分子动力学模拟</span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-degree-foreign_mphd_thesis/0206166581.html">Molecular design for nonlinear optical materials and molecular interferometers using quantum chemical computations.</a> <b>[D] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Xiao, Dequan.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Xiao, Dequan. </a> <span>2009</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：使用量子化学计算的非线性光学材料和分子干涉仪的分子设计。</span> </p> </li> <li> <div> <b>6. 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<span>机译：分子电动机中的转矩化学和效率：F1-ATPase中旋转-化学偶联的研究</span> </p> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/open-access_resources_thesis/01000125961417.html">Quantum chemical design of rotary molecular motors</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Baswanth Oruganti&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Baswanth Oruganti,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jun Wang&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Jun Wang,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bo Durbeej&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Bo Durbeej </a> <span>2017</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：旋转分子电机量子化学设计</span> </p> </li> 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<b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020314537793.html">非线性光学材料的分子设计与量子化学理论研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李辉&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 李辉</a> <span> . 2002</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120105217578.html">在非平衡条件下用于分子的量子化学模拟的方法和计算机系统</a> <b>[P]</b> . <span> 中国专利： CN101019122A </span> <span> . 2007-08-15</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120104193939.html">笼型感应旋转电机、块状转子以及笼型感应旋转电机的设计方法</a> <b>[P]</b> . <span> 中国专利： CN111602326A </span> <span> . 2020-08-28</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130401272430.html">DESIGNED ANTICANCER CHEMICAL HYPERPHARMACOPHORE MOLECULES WITH QUANTUM-MOLECULAR BINDING AFFINITY TO SIGNAL TRANSDUCTION TARGETS AND MOTIF REGIONS THEREOF RELATING TO GLIOMA IN HUMANS</a> <b>[P]</b> . <span> 外国专利：  GR2003171Y </span> <span> . 2020-06-09</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：设计的抗癌药化学超分子，具有与人胶质瘤相关的信号转移靶标和分子区域，具有量子-分子结合能力 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130403909947.html">A THEORETICAL STUDY AND A COMPUTER-ASSISTED QUANTOMOLECULAR DESIGN OF ANTICANCER CHEMICAL HYPER-PHARMACOPHORICAL COMPOUNDS AGAINST SIGNAL TRANSDUCTION PEPTIDE TARGETS-MOLECULES AND MOTIF REGIONS THEREOF WITH MODELLING TECHNIQUES, MOLECULAR RECOGNITION AND MOLECULAR DYNAMICS FOR THE FIGHTING OF THE GLIOMA DISEASE IN HUMANS</a> <b>[P]</b> . <span> 外国专利：  GR20180200061U </span> <span> . 2019-05-24</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：建模方法，分子识别，分子识别的抗肿瘤化学肽类化合物分子信号和分子区的理论研究和计算机辅助量子分子设计 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130422597379.html">SIMULTANEOUS MAPPING OF MULTIPLE CHEMICALS WITH SUPPRESSION OF UNWANTED SIGNALS VIA MOLECULAR SPECIFIC COHERENCE (MSC)-SELMQC (SELECTIVE MULTIPLE QUANTUM COHERENCE)</a> <b>[P]</b> . <span> 外国专利：  WO2011130633A3 </span> <span> . 2012-03-08</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：通过分子特定相干（MSC）-SELMQC（选择性多量子相干）同时映射多个化学物质并抑制不需要的信号 </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: 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