Shortfall of B3LYP in Reproducing NMR        <i >JJ        <sub >CH</sub>CH        Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals

Adamson Jasper; Nazarski Ryszard B.; Jarvet Jüri; Pehk T?nis; Aav Riina

摘要

Abstract > Unprecedented scatter plots of calculated versus measured NMR 2,3 J <sub>CH</sub> coupling constants in six densely oxygen functionalized epoxides are found with some B3LYP protocols, an effect attributed to stereoelectronic effects. Hence, 26 other exchange‐correlation density functionals (xc DFs) are benchmarked in this work. Very good results are achieved with mPW1PW91 and PBE0 in conjunction with the pcJ‐1 basis set (BS) of moderate size. A thorough statistical analysis of 53 relationships between the predicted and observed 2,3 J <sub>CH</sub> datasets is presented. The effects of some xc DFs, including their x and c parts, and BSs on the calculation results are discussed, also in the context of DFT modeling of electron‐density distributions. Moreover, related 1 J <sub>CH</sub> datasets predicted with 11 different DF methods are considered and compared with the experimental data. Finally, some proposals for further improvement of existing DFs based on the available n J <sub>CH</sub> ( n= 1–3) values are briefly outlined, in line with recent results on the DFT electron densities. </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”xml：lang =“en”> <title type =“main”>抽象</ title> >计算出的散射图与测量的nmr 2,3 </ sup> <在六种密集氧官能化环氧中的六个密集氧官能化环氧化物中的偶联常数具有一些B3LYP协议，归因于立体电子效应的效果。因此，其他26个其他交换相关密度函数（XC DFS）在这项工作中是基准测试。使用MPW1PW91和PBE0与PCJ-1基础组（BS）相结合，实现了非常好的结果。呈现了预测和观察到的 2,3 </ sup> j </ i> <sub> ch </ sub>数据集之间的53个关系的彻底统计分析。在电子密度分布的DFT建模的背景下，讨论了一些XC DFS，包括其X和C部件的X和C部件和BSS的影响。此外，用11种不同DF方法预测的相关 1 </ sup> j </ sum>数据集。与实验数据进行比较。最后，一些提案，用于进一步改进现有的DFS，基于可用的 n </ sup> j </ i> <sub> ch </ sub>（ n简要概述= </ i> 1-3）值，符合DFT电子密度的最近结果。 </ 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-16300/'>《Chemphyschem: A European journal of chemical physics and physical chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第5期</span><b style="margin: 0 2px;">|</b><span>共12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=Adamson Jasper&option=202" target="_blank" rel="nofollow">Adamson Jasper;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nazarski Ryszard B.&option=202" target="_blank" rel="nofollow">Nazarski Ryszard B.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jarvet Jüri&option=202" target="_blank" rel="nofollow">Jarvet Jüri;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pehk T?nis&option=202" target="_blank" rel="nofollow">Pehk T?nis;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Aav Riina&option=202" target="_blank" rel="nofollow">Aav Riina;</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>National Institute of Chemical Physics and BiophysicsAkadeemia tee 23 12618 Tallinn Estonia;</p> <p>Theoretical and Structural Chemistry GroupUniversity of LodzPomorska 163/165 90-236 ?ód? Poland;</p> <p>National Institute of Chemical Physics and BiophysicsAkadeemia tee 23 12618 Tallinn Estonia;</p> <p>National Institute of Chemical Physics and BiophysicsAkadeemia tee 23 12618 Tallinn Estonia;</p> <p>Department of Chemistry and BiotechnologyTallinn University of TechnologyAkadeemia tee 15 12618 Tallinn Estonia;</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=conformation analysis&option=203" rel="nofollow">conformation analysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional calculations&option=203" rel="nofollow">density functional calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=NMR spectroscopy&option=203" rel="nofollow">NMR spectroscopy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=oxygen heterocycles&option=203" rel="nofollow">oxygen heterocycles;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spin–spin coupling constants&option=203" rel="nofollow">spin–spin coupling constants;</a> </p> <div class="translation"> 机译：构象分析;密度函数计算;NMR光谱;氧杂环;旋转旋转耦合常数; </div> </li> </ul> </div> </div> <div class="literature cardcommon" id="literaturereference" style="display:none"> <div class="similarity "> <h3 class="all_title" id="enpatent111">引文网络</h3> <div class="referencetab clearfix"> <ul id="referencedaohang"> <li dataid="referenceul">参考文献</li> <li dataid="citationul">引证文献</li> <li dataid="commonreferenceul">共引文献</li> <li dataid="commoncitationul">同被引文献</li> <li dataid="tworeferenceul">二级参考文献</li> <li dataid="twocitationul">二级引证文献</li> </ul> </div> <div class="reference_details" id="referenceList"> <ul id="referenceul"></ul> <ul id="citationul"></ul> <ul id="commonreferenceul"></ul> <ul id="commoncitationul"></ul> <ul id="tworeferenceul"></ul> <ul id="twocitationul"></ul> </div> </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/0704022115911.html">Shortfall of B3LYP in Reproducing NMR <i >JJ <sub >CH</sub>CH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Adamson Jasper&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Adamson Jasper,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nazarski Ryszard B.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Nazarski Ryszard B.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jarvet Jüri&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Jarvet Jüri,</a> <a href="/journal-foreign-16300/" target="_blank" rel="nofollow" class="tuijian_authcolor">Chemphyschem: A European journal of chemical physics and physical chemistry .</a> <span>2018</span><span>,第5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：B3Lyp在再现NMR的B3LYP中的缺点</ i> J <SUB> CH </ SUB>在一些具有强立体电解效应的异构环氧结构中的CH耦合：DFT功能的基准研究</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704015000007.html">Comparison of calculated DFT/B3LYP and experimental C-13 and O-17 NMR chemical shifts, ab initio HF/6-31G* optimised structures, and single crystal X-ray structures of some substituted methyl 5 beta-cholan-24-oates</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Virtanen E.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Virtanen E.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Valkonen A.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Valkonen A.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Tamminen J.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Tamminen J.,</a> <a href="/journal-foreign-35357/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of Molecular Structure .</a> <span>2003</span><span>,第1a3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：计算的DFT / B3LYP以及实验性C-13和O-17 NMR化学位移，从头开始的HF / 6-31G *优化结构以及一些取代的甲基5β-cholan-24-oates的单晶X射线结构的比较</span> </p> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704023546014.html">Elucidating heteroatom influence on homonuclear <sup >44 <i >JJ <sub >(H,H)</sub>(H,H) coupling constants by DFT/NMR approach</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> </a> <a href="/journal-foreign-24320/" target="_blank" rel="nofollow" class="tuijian_authcolor">Magnetic Resonance in Chemistry: MRC .</a> <span>2020</span><span>,第6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：阐明杂原子对同核的影响 4 </ sup> 4 j </ i> j <sub>（h，h）</ sub>（h，h）通过DFT / NMR方法耦合常数</span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-conference-foreign_meeting-278375_thesis/0705015287169.html">Study of Mechanism Keto-Enol Tautomerism (isomeric reaction) Structure Cyclohexanone by Using Ab initio Molecular Orbital and Density Functional Theory (DFT) Method with NBO Analysis</a> <b>[C]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=R. 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href="/patent-detail/06120106198211.html">在具有NxPDCCH结构的LTE-A TDD中的PUCCH上的ACK/NACK传输</a> <b>[P]</b> . <span> 中国专利： CN101981854A </span> <span> . 2011-02-23</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061203754124.html">具有CHA晶体结构的沸石的合成，其合成方法及其在催化应用中的用途</a> <b>[P]</b> . <span> 中国专利： CN107108242B </span> <span> . 2020.05.22</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130423071510.html">Polyfunctional epoxy compound, epoxy resin, cationic photopolymerizable epoxy resin composition, micro structured member, producing method therefor and liquid discharge head</a> <b>[P]</b> . <span> 外国专利：  US8147036B2 </span> <span> . 2012-04-03</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：多官能环氧化合物，环氧树脂，阳离子光聚合性环氧树脂组合物，微结构构件，其制造方法和排液头 </span> </p> </li> <li> <div> <b>4. </b><a 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Shortfall of B3LYP in Reproducing NMR JJ CHCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals

摘要

Shortfall of B3LYP in Reproducing NMR JJ _CHCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals