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Conformational study of C 2424 cyclic polyyne clusters

机译:C 24 24循环多膜集群的构象研究

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Abstract > Polyynes were first synthesized before the year 1900, and isolated and characterized after 2000. Cyclic polyynes are of particular interest since possess a high order of symmetry. Furthermore, some studies reported special mechanical properties of the condensed polyyne bulks. The optimal size of polyynes to form rings has been previously investigated and was found to be 24 with a stable cluster of crossing four C <sub>24</sub> cyclic polyynes. We investigated in this study the conformation of clusters of polyynes ( n C <sub>24</sub> ) by the pattern previously identified to stabilize the cluster. Clusters of 4C <sub>24</sub> , 10C <sub>24</sub> , 22C <sub>24</sub> , 46C <sub>24</sub> , and 94C <sub>24</sub> were designed and subjected to energy minimization. The main finding is the preservation of the symmetry for the n C <sub>24</sub> cluster with the increase of its size. The study revealed that 4C <sub>24</sub> , 10C <sub>24</sub> , and 22C <sub>24</sub> preserve a high symmetry and the calculations suggest an excellent increasing of the cluster stability with the increase of the number of polyyne rings. A 22C <sub>24</sub> derived cluster namely 28C <sub>24</sub> was found as the one likely to limit the growth of the polyyne clusters. </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”> <标题类型=“main”>抽象</ title> > Polyynes首次在1900年之前合成,并在2000年后被隔离和特征。循环多炔特别感兴趣以来对称顺序。此外,一些研究报告了凝聚的多膜块的特殊力学性能。先前已经研究了形成环以形成环的最佳尺寸,并被发现为24,其具有稳定的交叉簇四C <SUB> 24循环多晶体。我们研究了该研究,通过先前识别的图案研究了多炔( n </ i> c <sub> 24 <sub>)的簇的构成以稳定簇。 4C <sub> 24 </ sub>,10c <sub> 24 </ sub>,22c <sub> 24 </ sub>,46c <sub> 24 </ sub>,和94c <sub> 24 </ Sub>被设计并进行能量最小化。主要发现是保存 n </ i> c <sub> 24 </ sub>集群的对称性,其尺寸的增加。该研究表明,4C <sub> 24 </ sub>,10c <sub> 24 </ sub>,和22c <sub> 24 </ sub>保持高对称性,并且计算表明群集稳定性的出色增加多延环数量的增加。发现22c <sub> 24 </ sub>衍生的簇即28c <sub> 24 </ sub>,因为可能限制多膜集群的生长。 </ 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15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=J?ntschi Lorentz&option=202" target="_blank" rel="nofollow">J?ntschi Lorentz;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bolboac? Sorana D.&option=202" target="_blank" rel="nofollow">Bolboac? Sorana D.;</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>Department of Physics and ChemistryTechnical University of Cluj‐Napoca Muncii Blvd. no. 103‐105400641 Cluj‐Napoca Romania;</p> <p>Department of Medical Informatics and BiostatisticsIuliu Ha?ieganu University of Medicine and Pharmacy Louis Pasteur Str. No. 6400349 Cluj‐Napoca Romania;</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=cluster modeling&option=203" rel="nofollow">cluster modeling;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=cluster properties&option=203" rel="nofollow">cluster properties;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=cyclic polyynes&option=203" rel="nofollow">cyclic polyynes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=energy minimization&option=203" rel="nofollow">energy minimization;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=geometry optimization&option=203" rel="nofollow">geometry optimization;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=symmetry analysis&option=203" rel="nofollow">symmetry analysis;</a> </p> <div class="translation"> 机译:簇建模;簇属性;循环多炔;能量最小化;几何优化;对称分析; </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/0704019755847.html">Conformational study of C <sub >24</sub>24 cyclic polyyne clusters</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=J?ntschi Lorentz&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">J?ntschi Lorentz,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bolboac? 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href="/academic-degree-domestic_mphd_thesis/020316274876.html">Sc/Ti修饰B24N24,B24C24,C24N24储氢性能的理论研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=郝文姝&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 郝文姝</a> <span> . 2020</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120215404833.html">24小时废水净化循环利用共享自助洗车机</a> <b>[P]</b> . <span> 中国专利: CN215559054U </span> <span> . 2022-01-18</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120213150911.html">一种便于冷气循环的24小时售货柜</a> <b>[P]</b> . <span> 中国专利: CN213211170U </span> <span> . 2021-05-14</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130419444526.html">CYCLIC REDUNDANCY CHECK OPERATION APPARATUS AND A METHOD THEREOF FOR REPLACING 24 BIT, 16 BIT AND 8 BIT CYCLIC REDUNDANCY CHECK-32S INTO THREE 8 BIT INPUT CYCLIC REDUNDANCY CHECK-32S</a> <b>[P]</b> . <span> 外国专利: <!-- 韩国专利: --> KR20130068213A </span> <span> . 2013-06-26</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:循环冗余检查操作装置及其方法,用于将24位,16位和8位循环冗余检查-32S替换为三个8位输入循环冗余检查-32S </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130415123807.html">PRODUCTION OF RIFAMYCIN B ANALOG 24-DESMETHYLRIFAMYCIN B BY SWAPPING ACYL TRANSFERASE OF MODULE 6 (PROPIONATE SPECIFIC ) DOMAIN OF RIFAMYCIN POLYKETIDE SYNTHASE (PKS) GENE CLUSTER OF AMYCOTATOPSIS MEDITERRANEI S699 WITH THAT ACYL TRANSFERASE OF MODULE 2 (ACETATE SPECIFIC) DOMAIN OF RAPAMYCIN PKS GENE CLUSTER</a> <b>[P]</b> . <span> 外国专利: <!-- --> IN2013DE00690A </span> <span> . 2014-12-12</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:通过用淀粉样蛋白表达蛋白修饰的马来酸阿米巴肽SACE(2699)的淀粉样多肽(S699)的霉菌素多核苷酸合成酶(PKS)基因簇6(丙酸)的域6的丙基转移酶的酰基转移酶的产生来生产利福霉素B类似物24-去甲基利福霉素B。簇 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130412081962.html">a new application of prickly pear flowers and its derivatives in the treatment and prevention of calcium mediated lithiases (57, a lot of people in the world suffer from problems decalculs urinary. these calculations are usually made of decalcium oxalate monohydrate (com) and calcium oxalate dihydrate (ocd).in this study, the crystals of cmo were reconstructed enmu00e9langeant and stirring equal volumes of solutions of calcium oxalate (2ml / 1omm.we also added options to inhibitors of cristauxd'com mixture then evaluates the activity of the inhibitor by the aggregate crystals or crystals in a cell by observing under the light microscope and the mallassez magnification. inhibitors of crystals are obtained by pendant24h com decoction in water.</a> <b>[P]</b> . <span> 外国专利: <!-- --> MA37725A1 </span> <span> . 2016-07-29</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:刺梨花及其衍生物在治疗和预防钙介导的锂结石中的新应用(57,世界上很多人都患有排尿问题。这些计算通常是由一水合草酸钙和草酸钙组成的。二水合物(OCD)。在这项研究中,将cmo晶体重构为enm u00e9langeant,并搅拌等体积的草酸钙溶液(2ml / lomm)。我们还为cristauxd'com混合物的抑制剂添加了选项,然后评估了通过在光学显微镜下观察和通过Mallassez放大倍数观察细胞中的聚集晶体或晶体,通过在水中悬垂24h煎煮获得晶体抑制剂。 </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;" 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