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Benchmarking of DFT functionals for the kinetics and mechanisms of atmospheric addition reactions of OH radicals with phenyl and substituted phenyl‐based organic pollutants

机译：用苯基和取代的苯基的有机污染物的烯基的动力学和机制的DFT功能的基准和机制

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摘要

Abstract > ? OH addition reactions play a pivotal role in the atmospheric transformation of a number of phenyl and substituted phenyl‐based persistent and toxic organic pollutants. Here, we screened appropriate DFT functionals to predict reaction mechanisms and rate constants ( k <sub>OH</sub> ) of the ? OH additions by taking benzene and substituted benzenes (C <sub>6</sub> H <sub>5</sub> F, C <sub>6</sub> H <sub>5</sub> Cl, C <sub>6</sub> H <sub>5</sub> Br, C <sub>6</sub> H <sub>5</sub> CH <sub>3</sub> , C <sub>6</sub> H <sub>5</sub> OH) as model compounds. By comparing the k <sub>OH</sub> values calculated with DFT methods to experimental values, we found that the ωB97 functional is the best among the 18 functionals considered (using the basis sets 6‐31?+?G(d,p) for optimizations and 6‐311++G(3df,2pd) for single point energy calculations) in the temperature range of 230‐330 K. In addition, we found that some other functionals performed well in specific conditions, e.g., BMKD3 is good for benzene, halogenated benzenes and C <sub>6</sub> H <sub>5</sub> CH <sub>3</sub> , and CAM‐B3LYP is good for the reaction of C <sub>6</sub> H <sub>5</sub> OH at room temperature. Based on the diversity of the electronic structures of the selected model compounds and the frequent occurrence of certain substituents (?CH <sub>3</sub> , ?OH, ?F, ?Cl, and ?Br) in the target compounds, the functionals recommended here can be used for future study of the reaction mechanisms and k< </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> > ？</ sup> OH加法反应在许多苯基的大气转化中发挥枢转作用并取代苯基持续和有毒有机污染物。在这里，我们通过取苯和取代的苯并预测β-1的反应机制和速率常数（ k / s> oh添加的速率常数（ k / k / sub>） （C <sub> 6 </ sub> h <sub> 5 </ sub> f，c <sub> 6 </ sub> h <sub> 5 </ sub> cl，c <sub> 6 </ sub> H <sub> 5 </ sub> br，c <sub> 6 </ sub> h <sub> 5 </ sub> ch <sub> 3 </ sub>，c <sub> 6 </ sub> h <亚> 5 </ sub> OH）作为模型化合物。通过将DFT方法计算的 k </ i> <sub> oh </ sub>值进行比较到实验值，我们发现ωb97功能是所考虑的18个功能中的最佳状态（使用基集6-31 ？+？g（d，p）用于优化和6-311 ++ g（3df，2pd），用于单点能量计算）在230-330k的温度范围内，我们发现一些其他功能表现良好在特定条件下，例如，BMKD3对苯，卤代苯和C <SUB> H </ SUB> H <SUB> 5 </ SUB> CH <SUB> 3 </ sub>以及CAM-B3LYP适用于C <sub> 6 </ sub> H <sub> 5 </ sub> OH在室温下的反应。基于所选模型化合物的电子结构的多样性以及靶形化合物中的某些取代基的频繁发生（ΔCh<亚> 3 </ sub>，oh，Δf，ΔCl，和Δb），此处推荐的功能可用于对反应机制的未来研究和 k < </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10期</span><b style="margin: 0 2px;">|</b><span>共15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=Ma Fangfang&option=202" target="_blank" rel="nofollow">Ma Fangfang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Xie Hong‐Bin&option=202" target="_blank" rel="nofollow">Xie Hong‐Bin;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chen Jingwen&option=202" target="_blank" rel="nofollow">Chen Jingwen;</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>Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education) School of Environmental Science and TechnologyDalian University of TechnologyDalian 116024 China;</p> <p>Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education) School of Environmental Science and TechnologyDalian University of TechnologyDalian 116024 China;</p> <p>Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education) School of Environmental Science and TechnologyDalian University of TechnologyDalian 116024 China;</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=DFT functionals&option=203" rel="nofollow">DFT functionals;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=k OH values&option=203" rel="nofollow">k OH values;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=? OH atmospheric addition&option=203" rel="nofollow">? OH atmospheric addition;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=phenyl and substituted phenyl‐based persistent and toxic organic pollutants&option=203" rel="nofollow">phenyl and substituted phenyl‐based persistent and toxic organic pollutants;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=reaction mechanisms&option=203" rel="nofollow">reaction mechanisms;</a> </p> <div class="translation"> 机译：DFT功能;K OH值;OH大气补充;苯基和取代的苯基持续和有毒有机污染物;反应机制; </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/0704019755808.html">Benchmarking of DFT functionals for the kinetics and mechanisms of 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. 南开大学学报：自然科学版 </a> </span> <span> . 1989</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_chemical-journal-chinese-universities_thesis/0201298257309.html">2,5-二取代噁唑的研究(Ⅵ)——2-联苯基-5-苯基噁唑和其5-对位取代苯基衍生物光谱的溶剂效应</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=周一民&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 周一民</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=于佩凤&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,于佩凤</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=高振衡&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,高振衡</a> <span> <a href="/journal-cn-10958/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 高等学校化学学报 </a> </span> <span> . 1986</span><span>,第11期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-59024_thesis/020222563972.html">4-(5-甲基-2-取代苯基-4-噁唑)甲氧基苯基亚甲基取代的杂环及丙二酸酯类化合物的设计与合成</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王亚楼&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王亚楼</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘星&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,刘星</a> <span> <a href="/conference-cn-59024/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国药学会学术年会 </a> <span> <span> . 2004</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020314539315.html">取代基对2-(4-取代苯基)-4,5-二(4-取代苯乙烯基)咪唑荧光性能的影响</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王小宁&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王小宁</a> <span> . 2016</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061204067777.html">(1-(取代苯基)苊烯基)-二(3,5-二(三氟甲基))苯基膦化合物及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN110483571B </span> <span> . 2020.10.27</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120101419571.html">(1-(取代苯基)苊烯基)-二(3,5-二(三氟甲基))苯基膦化合物及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN110483571A </span> <span> . 2019-11-22</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130476269382.html">If appropriate on the 17 - phenyl radical substituted, 16 - amino - 17 - phenyl - 18 -, 19,20 - trinor - prostaglandin derivatives, processes for their preparation and pharmaceutical compositions containing same, as well as, if appropriate on the 17 - phenyl radical substituted, 9 (alpha), 11 (alpha), 15 - trihydroxy - 16 - p - nitrocarbobenzoxamido - 17 - phenyl - 5 - cis, 13 - trans - 18,19,20 - trinor - prostadiensaeureester</a> <b>[P]</b> . <span> 外国专利： <!-- 德国专利： --> DE3148752A1 </span> <span> . 1982-08-19</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：适当时，在17-苯基上取代的，16-氨基-17-苯基-18-，19,20-trinor-前列腺素衍生物，其制备方法和含有该衍生物的药物组合物，以及适当时在17-上取代的苯基，9（α），11（α），15-三羟基-16-对硝基硝基羰基苯甲酰胺-17-苯基-5-顺式，13-反式-18,19,20-trinor-prostadiensaeureester </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130488885726.html">New 2, 6 - diarylphénols comprising a phenyl radical and a phenyl radical, biphenyl, or substituted naphthyl terphenyl</a> <b>[P]</b> . <span> 外国专利： <!-- 法国专利： --> FR1521779A </span> <span> . 1968-04-19</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：包含苯基和苯基，联苯基或取代的萘基三联苯的新的2，6-二芳基苯酚 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130492481779.html">A method for the production of 1 - phenyl - 2 - amino - 1, 3 - propanediols, or in the phenyl radical substituted 1 - phenyl - 2 - amino - 1, 3 - isolating</a> <b>[P]</b> . <span> 外国专利： <!-- 德国专利： --> DE930565C </span> <span> . 1955-07-18</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：一种生产1-苯基-2-氨基-1,3-丙二醇或在苯基上被取代的1-苯基-2-氨基-1,3-的方法 </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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