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Formation of aqua and tetraammine Cu(II) complexes inside the cavities of cucurbit[6,8]urils: A DFT forecast

机译：在葫芦中的空腔内形成Aqua和四局部Cu（II）复合物[6,8] Ulils：DFT预测

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Abstract > Results of DFT calculations of the structure and thermodynamics of formation of aqua and tetraammine Cu(II) complexes inside CB[ n ] ( n = 6,8) are presented in this study. Formation thermodynamics of the complexes in the cavitands was evaluated by taking into account the most probable number of water molecules inside CB[ n ]. In this methodology, the complexation was first considered as a substitution reaction in which the guest complex displaces partially or completely the water molecules that are located inside the cavity. The water molecules present in the cavitand were shown to play an important role in the fixation of the guest complex inside the cavity due to the hydrogen bonds with the oxygen portals. The hydration of Cu(II) ion inside CB[6] leads to the formation of an inclusion compound with the formula {[Cu(H <sub>2</sub> O) <sub>4</sub> ] 2+ ·2H <sub>2</sub> O}@CB[6] while in CB[8] {[Cu(H <sub>2</sub> O) <sub>6</sub> ] 2+ ·4H <sub>2</sub> O}@CB[8] is formed. For the binding of tetraammine Cu(II) complex, CB[8] was determined to be a significantly more suitable “container” than CB[6]. Both a direct embedding of this complex into the CB[8] and another mechanism in which ammonia molecules replace the water molecules in the Cu(II) aqua complex, preexisting in CB[8] were determined to be thermodynamically possible. Both these lead to the formation of the resultant inclusion compound described by the formula {[Cu(NH <sub>3</sub> ) <sub>4</sub> (H <sub>2</sub> O) <sub>2</sub> ] 2+ ·4H <sub>2</sub> O}@CB[ </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</ title> > DFT计算的结构和热力学的形成和Tetraammine Cu（II）在本研究中介绍了CB [ n </ i>]内的复合物（ n </ i> = 6,8）。通过考虑CB内的最大可能的水分子[ n-i>]来评估水蛭和体中的复合物的形成热力学。在该方法中，首先将络合被认为是替代反应，其中客座综合体部分地或完全地位于腔内的水分子。在空肠和空腔中存在的水分子在由于与氧气门户网关的氢键引起的腔室内的客座复合物固定起着重要作用。 Cb [6]内的Cu（II）离子的水合导致与式（H <sub> 2 </ sub> o）<sub> 4 </ sub>] <sup的形成> 2 + </ sup>·2h <sub> 2 </ sub> o} @cb [6]在cb [8] {[cu（h <sub> 2 </ sub> o）<sub> 6 < / sub>] 2 + </ sup>·4h <sub> 2 </ sub> o}形成@cb [8]。对于四局部Cu（II）复合物的结合，将Cb [8]测定为比Cb显着更合适的“容器”[6]。将该复合物直接嵌入到Cb [8]和另一种机制中，其中氨分子替代Cu（II）asha复合物中的水分子，在Cb [8]中预先存在于热力学上可能。这两者都导致由式（NH <sub> 3 </ sub>）<sub> 4 </ sub>（h <sub> 2 </ sub> o）<sabl10）所描述的所得包含化合物的形成。< sub> 2 </ sub>] 2 + </ sup>·4h <sub> 2 </ sub> o} @cb [ </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>2019年第9期</span><b style="margin: 0 2px;">|</b><span>共11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=Masliy Alexey N.&option=202" target="_blank" rel="nofollow">Masliy Alexey N.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Grishaeva Tatiana N.&option=202" target="_blank" rel="nofollow">Grishaeva Tatiana N.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kuznetsov Andrey M.&option=202" target="_blank" rel="nofollow">Kuznetsov Andrey M.;</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>Kazan National Research Technological UniversityKazan Russian Federation;</p> <p>Kazan National Research Technological UniversityKazan Russian Federation;</p> <p>Kazan National Research Technological UniversityKazan Russian Federation;</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=aqua and tetraammine Cu(II) complexes&option=203" rel="nofollow">aqua and tetraammine Cu(II) complexes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=cucurbitnurils&option=203" rel="nofollow">cucurbitnurils;</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=inclusion compounds&option=203" rel="nofollow">inclusion compounds;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=supramolecular chemistry&option=203" rel="nofollow">supramolecular chemistry;</a> </p> <div class="translation"> 机译：Aqua和Tetraammine cu（ii）复合物;葫芦[n]尿素;dft;包含化合物;超分子化学; </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/0704019755410.html">Formation of aqua and tetraammine Cu(II) complexes inside the cavities of cucurbit[6,8]urils: A DFT forecast</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Masliy Alexey N.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Masliy Alexey 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