A computational investigation of the sulphuric acid‐catalysed 1,4‐hydrogen transfer in higher Criegee intermediates

Sarrami Farzaneh; Mackenzie‐Rae Felix A.; Karton Amir

摘要

Abstract > Criegee intermediates (CIs) are formed during the ozonolysis of unsaturated hydrocarbons in the troposphere. The fate of CIs is of critical importance to tropospheric oxidation chemistry, particularly in the context of radical and secondary organic aerosol formation. Using the high‐level ab initio G4(MP2) method, we investigate the 1,4 hydrogen shift reaction in CIs formed from ozonolysis of two common biogenic hydrocarbons: isoprene and α‐pinene. We consider the uncatalysed reaction, as well as the reaction catalysed by a water molecule and by sulphuric acid. We show that sulphuric acid is a very effective catalyst, leading to a barrierless tautomerization relative to the free reactants and to very low reaction barrier heights relative to the reactant complexes. In particular, we obtain reaction barrier heights of Δ <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25599:qua25599-math-0001" wiley:location="equation/qua25599-math-0001.png"> <mat:msubsup> <mat:mrow> <mat:mi>H</mat:mi> </mat:mrow> <mat:mrow> <mat:mn>298</mat:mn> </mat:mrow> <mat:mrow> <mat:mi>?</mat:mi> </mat:mrow> </mat:msubsup> </mat:math> ?=?24.5 (isoprene CI) and 8.4 (α‐pinene CI) kJ mol ?1 relative to the reactant complexes. Given the reaction of OH radicals with SO <sub>2</sub> in the troposphere can ultimately yield sulphuric acid, these findings may have significant consequences for current atmospheric chemical models for regions of high sulphur concentrations. </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> > Criegee中间体（CIS）在对流层中不饱和烃的臭氧溶解期间形成。 CIS的命运对对流层氧化化学至关重要，特别是在激进和二次有机气溶胶形成的背景下。使用高级AB初始G4（MP2）方法，研究由两种常见的生物烃的臭氧分解形成的CI中的1,4氢变换反应：异戊二烯和α-凸烯。我们考虑未分离的反应，以及水分子和硫酸催化的反应。我们表明硫酸是一种非常有效的催化剂，导致相对于自由反应物的阻隔级化，相对于反应物配合物非常低的反应阻隔高度。特别是，我们获得δ<mat：数学显示=“内联”Altimg =“URN的反应阻隔高度：X-Wiley：00207608：媒体：Qua25599：Qua25599-Math-0001”Wiley：Location =“等式/ Qua25599-Math -0001.png“> <mat：msubsup> <mat：mrow> <may：mi> h </ mat：mi> </ mat：mrow> <may：mrow> <mat：mn> 298 </ mat：mn > </ mat：mrow> <mat：mrow> <mat：mi>？</ mat：mi> </ mat：mrow> </ mat：msubsup> </ mat：math>？=？24.5（异戊二烯ci）和8.4（α-PINENE CI）KJ MOL <SUP>α1相对于反应物配合物。考虑到OH基团的反应，因此对流层中的<sub> 2 </ sub>最终产生硫酸，这些发现可能对电流大气化学模型进行高硫浓度的区域产生重大影响。 </ 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14期</span><b style="margin: 0 2px;">|</b><span>共9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=Sarrami Farzaneh&option=202" target="_blank" rel="nofollow">Sarrami Farzaneh;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mackenzie‐Rae Felix A.&option=202" target="_blank" rel="nofollow">Mackenzie‐Rae Felix A.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Karton Amir&option=202" target="_blank" rel="nofollow">Karton Amir;</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>School of Molecular SciencesThe University of Western AustraliaPerth WA 6009 Australia;</p> <p>School of Molecular SciencesThe University of Western AustraliaPerth WA 6009 Australia;</p> <p>School of Molecular SciencesThe University of Western AustraliaPerth WA 6009 Australia;</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=CCSD(T)&option=203" rel="nofollow">CCSD(T);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Criegee intermediates&option=203" rel="nofollow">Criegee intermediates;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=G4(MP2)&option=203" rel="nofollow">G4(MP2);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=inorganic acid catalysis&option=203" rel="nofollow">inorganic acid catalysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=water catalysis&option=203" rel="nofollow">water catalysis;</a> </p> <div class="translation"> 机译：CCSD（T）;Criegee中间体;G4（MP2）;无机酸催化;水催化; 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class="tuijian_auth tuijian_authcolor">,郑维忠</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> . 2000</span><span>,第007期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-24656_thesis/020221194834.html">含低价硫芳硝基化合物在铁镁混合氧化物存在下催化氢转移还原制备芳香胺</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吕荣文&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 吕荣文</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=石奇勋&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,石奇勋</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张竹霞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,张竹霞</a> <span> <a href="/conference-cn-24656/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国化工学会精细化工专业委员会全国第93次学术会议 </a> <span> <span> . 2006</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020311621402.html">手性含硫配体的设计合成及在不对称氢转移催化酮类化合物中的应用</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵营&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 赵营</a> <span> . 2014</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120101291861.html">从含钼废催化剂中制备钼酸钠时硫酸根和硫酸氢根的去除方法</a> <b>[P]</b> . <span> 中国专利： CN110451563A </span> <span> . 2019-11-15</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061203508787.html">4,6-二甲基-2-巯基嘧啶一价铜配合物在催化酮或醛氢转移反应制备醇中的应用</a> <b>[P]</b> . <span> 中国专利： CN106902880B </span> <span> . 2019.10.29</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130479549763.html">Sulphuric acid mfr. - by catalysed oxidn. of sulphur di:oxide and absorption of sulphur tri:oxide formed</a> <b>[P]</b> . <span> 外国专利：  FR2391952A1 </span> <span> . 1978-12-22</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：硫酸制造-通过催化氧化。的二氧化硫和形成的三氧化硫的吸收 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130432023726.html">METHOD FOR PRODUCING (R) - AND (S)-4-(1-AMMONIUMETHYL)BENZOIC ACID METHYLESTER-SULPHATE FROM RACEMIC 4-(1-AMINOETHYL)BENZOIC ACID METHYLESTER BY LIPASE CATALYSED ENANTOSELECTIVE ACYLATION AND SUBSEQUENT PRECIPITATION WITH SULPHURIC ACID</a> <b>[P]</b> . <span> 外国专利：  EP1969129A1 </span> <span> . 2008-09-17</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：通过脂酶催化的乙炔选择性酸化和随后的硫酸酯化反应，从外消旋的4-（1-氨基乙基）苯甲酸甲酯中生产（R）-和（S）-4-（1-铵乙基）苯甲酸甲酯的方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130430805729.html">Method for Producing (R)-and (S)-4-(1-Ammoniumethyl)Benzoic Acid Methylester-Sulphate from Racemic 4-(1-Aminoethyl)Benzoic Acid Methylester by Lipase Catalysed Enantoselective Acylation and Subsequent Precipitation with Sulphuric Acid</a> <b>[P]</b> . <span> 外国专利：  US2008305530A1 </span> <span> . 2008-12-11</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：脂肪酶催化的对映选择性酰化并随后用硫酸沉淀从外消旋4-（1-氨基乙基）苯甲酸甲酯生产（R）-和（S）-4-（1-铵乙基）苯甲酸甲酯硫酸盐的方法 </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 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