Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants

机译：镧系元素萃取剂结合和选择性的量子化学基准

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Abstract > Computer‐aided screening methods facilitate the discovery of new extractants for heavy and rare‐earth metal separations. In this work, we have benchmarked the accuracy of different quantum chemistry methods for calculating extractant binding energies and selectivities. Specifically, we compare calculated data from different exchange correlation functionals (B3LYP‐D3, ωB97X‐D3, and M06‐L) and different basis sets (including large‐core effective core potentials and all‐electron basis sets). We report aqueous‐phase binding energy and selectivity trends for 1:1 and 3:1 extractant/lanthanide models for the complexes. We find that binding selectivities are not particularly sensitive to model chemistry, but binding energies are sensitive. Furthermore, calculated trends in selectivity using 3:1 extractant/lanthanide models are in better agreement with available experimental trends than trends using 1:1 extractant/lanthanide models. Lastly, we find that the B3LYP‐D3/6‐31?+? G * model chemistry with the Stuttgart large‐core relativistic effective core potentials on the lanthanide sufficiently reproduces results from larger basis set calculations and is confirmed as suitable for relatively fast and efficient screening of lanthanide binding energies and selectivities. </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> >计算机辅助筛选方法有助于发现重型和稀土金属分离的新萃取剂。在这项工作中，我们已经基准计算了不同量子化学方法的准确性，用于计算提取剂结合能和选择性。具体地，我们比较来自不同的交换相关功能（B3LYP-D3，ωB97X-D3和M06-L）和不同基集（包括大核心有效核心电位和全电子基集）的计算数据。我们报告含水相结合能量和选择性趋势为1：1和3：1的复合物的萃取液/镧系元素模型。我们发现绑定选择性对模型化学没有特别敏感，但结合能量是敏感的。此外，使用3：1萃取液/镧系元素的选择性趋势与使用比使用1：1提取物/镧系元件的趋势更好地与可用的实验趋势一致。最后，我们发现B3LYP-D3 / 6-31？+？ G </ i> *模型化学与斯图加特大核心相对论的镧系元素上的有效核心电位充分再现较大的基础设定计算结果，并确认适用于镧系元素结合能和选择性的相对快速有效筛选。 </ 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7期</span><b style="margin: 0 2px;">|</b><span>共8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=Vo Minh Nguyen&option=202" target="_blank" rel="nofollow">Vo Minh Nguyen;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bryantsev Vyacheslav S.&option=202" target="_blank" rel="nofollow">Bryantsev Vyacheslav S.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Johnson J. Karl&option=202" target="_blank" rel="nofollow">Johnson J. Karl;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Keith John A.&option=202" target="_blank" rel="nofollow">Keith John A.;</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 Chemical &</p> <p>Petroleum EngineeringSwanson School of Engineering University of Pittsburgh 3700 O'Hara StreetPittsburgh Pennsylvania 15261;</p> <p>Chemical Sciences Division Oak Ridge National Laboratory Oak RidgeTennessee 37831;</p> <p>Department of Chemical &</p> <p>Petroleum EngineeringSwanson School of Engineering University of Pittsburgh 3700 O'Hara StreetPittsburgh Pennsylvania 15261;</p> <p>Department of Chemical &</p> <p>Petroleum EngineeringSwanson School of Engineering University of Pittsburgh 3700 O'Hara StreetPittsburgh Pennsylvania 15261;</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=binding energies&option=203" rel="nofollow">binding energies;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=chelants&option=203" rel="nofollow">chelants;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=extractants&option=203" rel="nofollow">extractants;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=lanthanides&option=203" rel="nofollow">lanthanides;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=selectivities&option=203" rel="nofollow">selectivities;</a> </p> <div class="translation"> 机译：绑定能量;螯合剂;萃取剂;镧系;选择性; </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/0704019755900.html">Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vo Minh Nguyen&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Vo Minh Nguyen,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bryantsev Vyacheslav S.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Bryantsev Vyacheslav S.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Johnson J. 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New Extractants and Separation Methods</a> <b>[R] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Musikas, C.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Musikas, C. </a> <span>1984</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：act系元素和镧系元素的化学。新的萃取剂和分离方法</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_nuclear-techniques_thesis/0201229436562.html">锕系、镧系元素分离中新萃取剂的研究(Ⅲ) --新萃取剂HMBMPPT的合成及其对铀(Ⅵ)的萃取研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=曹卫国&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 曹卫国</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=杭建忠&option=202" target="_blank" rel="nofollow" class="tuijian_auth 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tuijian_authcolor">,黄炜</a> <span> <a href="/journal-cn-8444/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 核技术 </a> </span> <span> . 2003</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_nuclear-techniques_thesis/0201229431628.html">锕系、镧系元素分离中新萃取剂的研究(Ⅴ)--HCBMPPT和TBP对铀的协同萃取</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=杭建忠&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 杭建忠</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=曹卫国&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,曹卫国</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=包伯荣&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,包伯荣</a> <span> <a href="/journal-cn-8444/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 核技术 </a> </span> <span> . 2004</span><span>,第008期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_nuclear-techniques_thesis/0201229436538.html">锕系、镧系元素分离中新萃取剂的研究(Ⅱ) --HCBMPPT对铀(Ⅵ)的萃取机理研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=杭建忠&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 杭建忠</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=曹卫国&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,曹卫国</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=包伯荣&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,包伯荣</a> <span> <a href="/journal-cn-8444/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 核技术 </a> </span> <span> . 2003</span><span>,第005期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-instrumental-analysis_thesis/0201272617375.html">选择性加速溶剂萃取法结合超高效液相色谱-串联质谱测定杭白菊中19种三唑类杀菌剂</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吴慧珍&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 吴慧珍</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李晓丹&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,李晓丹</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=汪建妹&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,汪建妹</a> <span> <a href="/journal-cn-10803/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 分析测试学报 </a> </span> <span> . 2019</span><span>,第006期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-58769_thesis/020222543432.html">亚砜类萃取剂萃取性能的量子化学分析</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=杨延钊&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 杨延钊</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=冯大成&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,冯大成</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=孙思修&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,孙思修</a> <span> <a href="/conference-cn-58769/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国化学会全国第五届无机化学学术会议 </a> <span> <span> . 2000</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020315932798.html">含氮萃取剂分离锕系和镧系元素的理论研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吴晗&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 吴晗</a> <span> . 2016</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061203606088.html">选择性分离三价次锕系元素与三价镧系元素的固相萃取剂及其制备方法和应用</a> <b>[P]</b> . <span> 中国专利： CN108517406B </span> <span> . 2020.01.03</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120111003123.html">选择性分离三价次锕系元素与三价镧系元素的固相萃取剂及其制备方法和应用</a> <b>[P]</b> . <span> 中国专利： CN108517406A </span> <span> . 2018-09-11</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130413987992.html">INCREASING SEPARATION FACTOR BETWEEN AMERICIUM AND CURIUM AND/OR LANTHANIDES IN LIQUID-LIQUID EXTRACTION PROCESS USING DIGLYCOLAMIDE AND ANOTHER EXTRACTANT</a> <b>[P]</b> . <span> 外国专利：  RU2560603C2 </span> <span> . 2015-08-20</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：使用二甘醇酰胺和另一种萃取剂的液-液萃取过程中AND和C和/或镧系元素的分离因子的增加 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130427386440.html">Bis-diglycolamides (BISDGA) as new extractants for lanthanides Ln(III) and actinides An(III) from aqueous high-level wastes</a> <b>[P]</b> . <span> 外国专利：  EP1923473B1 </span> <span> . 2010-06-23</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：双二甘醇酰胺（BISDGA）作为高含水废水中镧系元素[Ln（III）]和act系元素[An（III）]的新型萃取剂 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130426356124.html">N,N,N',N'-TETRAALKYL-3,6-DIOXAOCTANE-1,8-DIAMIDE AND EXTRACTANT FOR SOLVENT-EXTRACTING ACTINIDE ELEMENT AND LANTHANIDE ELEMENT FROM HIGH LEVEL RADIOACTIVE WASTE LIQUID INCLUDING N,N,N',N'-TETRAALKYL-3,6-DIOXAOCTANE-1,8-DIAMIDE</a> <b>[P]</b> . <span> 外国专利：  JP2010271243A </span> <span> . 2010-12-02</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：N，N，N'，N'-四烷基-3,6-二氧杂环乙烷-1,8-二酰胺和萃取剂，用于从高水平放射性废液（包括N，N，N'，N'）中溶剂萃取丙烯酸元素和镧系元素-四烷基-3,6-二氧杂戊烷-1,8-二酰胺 </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('0704019755900','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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