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DFTDFT study of the acid‐catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives

机译：羧酸及其卤化物衍生物甲醇酸催化酯化反应机理的DFT研究及其卤化物衍生物DFT研究

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Abstract >Extensive experimental studies have been dedicated to the esterification mechanisms from carboxylic acids and acid halides. However, attention on the theoretical aspect of the mechanism has been scarcely addressed. Herein, the acid‐catalyzed esterification mechanism of methanol with acetic acid and its halide derivatives is described using density functional theoretical method and solvation model based on density. The mechanistic investigation involved formation of cyclic prereaction and 6‐membered ring transition structures, which favors the esterification process and product formation. A good comparison with experimental data from literature for the esterification reaction of acetic acid with methanol was achieved through this in silico approach. Density Functional Theory‐based quantum descriptors were applied to provide a better understanding on the reactivity, selectivity, and stability of this reaction. This theoretical results provide a crucial guide to study classical acid‐catalyzed reaction mechanisms and applying a reasonable theoretical model to study similar organic reactions. In addition, it can be applied to larger systems such as enzymatic mechanism. </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”>摘要</标题> >广泛的实验研究已经专用于羧酸和酸卤化物的酯化机制。但是，对机制的理论方面几乎没有提出注意。这里，使用基于密度的密度功能理论方法和溶剂化模型描述甲醇与乙酸及其卤化物衍生物的酸催化的酯化机制。机械调查涉及形成循环术和6元环过渡结构，其利用酯化过程和产物形成。通过硅方法实现了与乙酸酯化反应的文献的实验数据的良好比较。施用密度泛函理论的量子描述符，以更好地了解该反应的反应性，选择性和稳定性。该理论结果提供了研究古典酸催化的反应机制的关键指南，并应用合理的理论模型来研究类似的有机反应。此外，它可以应用于较大的系统，例如酶促机制。</ p> </摘要> </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4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=Lawal Monsurat M.&option=202" target="_blank" rel="nofollow">Lawal Monsurat M.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Govender Thavendran&option=202" target="_blank" rel="nofollow">Govender Thavendran;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Maguire Glenn E. M.&option=202" target="_blank" rel="nofollow">Maguire Glenn E. M.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kruger Hendrik G.&option=202" target="_blank" rel="nofollow">Kruger Hendrik G.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Honarparvar Bahareh&option=202" target="_blank" rel="nofollow">Honarparvar Bahareh;</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>Catalysis and Peptide Research Unit School of Health Sciences University of KwaZulu‐NatalDurban 4041 South Africa;</p> <p>Catalysis and Peptide Research Unit School of Health Sciences University of KwaZulu‐NatalDurban 4041 South Africa;</p> <p>Catalysis and Peptide Research Unit School of Health Sciences University of KwaZulu‐NatalDurban 4041 South Africa;</p> <p>Catalysis and Peptide Research Unit School of Health Sciences University of KwaZulu‐NatalDurban 4041 South Africa;</p> <p>Catalysis and Peptide Research Unit School of Health Sciences University of KwaZulu‐NatalDurban 4041 South Africa;</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=acetic acid (HOAc)&option=203" rel="nofollow">acetic acid (HOAc);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=acetyl halides (XAc)&option=203" rel="nofollow">acetyl halides (XAc);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Density Functional Theory (DFT)&option=203" rel="nofollow">Density Functional Theory (DFT);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=esterification reaction&option=203" rel="nofollow">esterification reaction;</a> </p> <div class="translation"> 机译：乙酸（HOAC）;乙酰卤素（XAC）;密度功能理论（DFT）;酯化反应; </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/0704019755944.html"><fc >DFT</fc>DFT study of the acid‐catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lawal Monsurat M.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Lawal Monsurat M.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Govender Thavendran&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Govender Thavendran,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Maguire Glenn E. 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style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061202511800.html">一种基于红外光谱与DFT计算的氨基酸吸附机制研究方法</a> <b>[P]</b> . <span> 中国专利： CN104749129B </span> <span> . 2017.07.21</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120107259111.html">一种基于红外光谱与DFT计算的氨基酸吸附机制研究方法</a> <b>[P]</b> . <span> 中国专利： CN104749129A </span> <span> . 2015-07-01</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130443684322.html">Process for the enzyme catalyzed esterification of carboxylic acids in an organic solvent comprises irrversible removal of the water of esterification with an ester of a dicarbonic acid (pyrocarbonic acid)</a> <b>[P]</b> . <span> 外国专利： <!-- 德国专利： --> DE10210854A1 </span> <span> . 2003-09-25</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：在有机溶剂中酶催化的羧酸酯化方法包括不可逆地用二碳酸酯（焦碳酸）除去酯化水 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130403168089.html">- PFC PFC Device and Process for multi-stage of PFC treating reaction occurring in at least two reaction modules including catalytic reactor and acidic gas-removing reactor</a> <b>[P]</b> . <span> 外国专利： <!-- 韩国专利： --> KR101977928B1 </span> <span> . 2019-05-14</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：-PFC PFC装置和用于在至少两个反应模块中发生的多阶段PFC处理反应的方法，所述至少两个反应模块包括催化反应器和酸性除气反应器 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130403359638.html">- PFC PFC Device and Process for multi-stage of PFC treating reaction occurring in at least two reaction modules including catalytic reactor and acidic gas-removing reactor</a> <b>[P]</b> . <span> 外国专利： <!-- 韩国专利： --> KR20180135134A </span> <span> . 2018-12-20</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：-PFC PFC装置和用于在至少两个反应模块中发生的多阶段PFC处理反应的方法，所述至少两个反应模块包括催化反应器和酸性除气反应器 </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('0704019755944','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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