Superacidity of ?P(OH)        <sub >3</sub>3        and ?SO(OH)        <sub >2</sub>2        derivatives of cyclopentadiene and vinylcyclopentadiene in the gas phase: A computational DFT analysis

Valadbeigi Younes; Vianello Robert

摘要

Abstract > Strong Br?nsted acids were designed using a simple strategy of replacing double‐bonded oxygen atoms in mineral acids H <sub>3</sub> PO <sub>4</sub> and H <sub>2</sub> SO <sub>4</sub> with cyclopentadiene and vinylcyclopentadiene moieties, followed by a substitution with strong electron‐withdrawing cyano groups. Their intrinsic gas‐phase acidity was assessed by the B3LYP density functional theory calculations employing the 6‐311++G(d,p) basis set, and many highly potent superacids were identified. The pronounced acidity of these conjugates is due to two predominant factors, namely, (i) an increase in the aromaticity of the five‐membered ring on deprotonation, as evaluated through the NICS parameters, and (ii) an extension of the conjugated π‐network enabled by the cyano groups that efficiently distribute an excess negative charge over a large number of atoms in conjugate bases. The ?SO(OH) <sub>2</sub> derivatives are generally more acidic than the corresponding ?P(OH) <sub>3</sub> counterparts so that the Δ H <sub>acid</sub> values for the ?SO(OH) <sub>2</sub> and ?P(OH) <sub>3</sub> derivatives with CN substituents evaluated here are 260‐266 and 263‐272?kcal?mol ?1 , respectively. Given the growing interest in highly acidic molecules together with related acidic catalysts and metal complexing agents, the results presented here should direct the attention toward utilizing proposed systems as improved organic materials, and their synthesis is highly recommended. </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”> <标题类型=“main”>抽象</ title> >强br？使用简单的策略更换双键氧原子的简单策略设计矿物酸H <sub> 3 </ sub> Po <sub> 4 </ sub>和H <sub> 2 </ sub>，具有环戊二烯和乙烯基环戊二烯部分的<sub> 4 </ sub>，然后用替代强电子提取的氰基组。通过使用6-311 ++ g（d，p）基础集合的B3Lyp密度官能理论计算评估其本质气相酸度，并且鉴定了许多高效的超级酸。这些缀合物的明显酸度是由于两个主要因素，即（i）通过NIC参数评估的去质子化上的五元环的芳香性的增加，以及（ii）共轭π-的延伸网络通过Cyano组启用的网络，可在缀合物基础上有效地分布过多原子的过度负电荷。？所以（OH）<sub> 2 </ sub>衍生物通常比相应的Δp（OH）<sub> 3 </ sub>对应物更酸性，使得δ <sub >酸</ sup>α所以（OH）<sub> 2 </ sub>和αp（OH）<亚> 3 </ sub> 3 /亚>衍生物，其中Cn取代基评价为260-266和263-272 kcal？mol ？1 </ sup>。鉴于对高酸性分子的兴趣越来越多，与相关的酸性催化剂和金属络合剂一起，这里呈现的结果应引导注意利用所提出的系统作为改进的有机材料，并强烈推荐它们的合成。 </ 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21期</span><b style="margin: 0 2px;">|</b><span>共10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=Valadbeigi Younes&option=202" target="_blank" rel="nofollow">Valadbeigi Younes;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vianello Robert&option=202" target="_blank" rel="nofollow">Vianello Robert;</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 Chemistry Faculty of ScienceImam Khomeini International UniversityQazvin Iran;</p> <p>Computational Organic Chemistry and Biochemistry Group Division of Organic Chemistry and BiochemistryRu?er Bo?kovi? InstituteZagreb Croatia;</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=aromaticity&option=203" rel="nofollow">aromaticity;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=cyclopentadiene derivatives&option=203" rel="nofollow">cyclopentadiene derivatives;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=mineral acids&option=203" rel="nofollow">mineral acids;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=neutral organic acids&option=203" rel="nofollow">neutral organic acids;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=superacidity&option=203" rel="nofollow">superacidity;</a> </p> <div class="translation"> 机译：芳香性;环戊二烯衍生物;无机酸;中性有机酸;冶金; </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/0704019755959.html">Superacidity of ?P(OH) <sub >3</sub>3 and ?SO(OH) <sub >2</sub>2 derivatives of cyclopentadiene and 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Superacidity of ?P(OH) 33 and ?SO(OH) 22 derivatives of cyclopentadiene and vinylcyclopentadiene in the gas phase: A computational DFT analysis

摘要

Superacidity of ?P(OH) ₃3 and ?SO(OH) ₂2 derivatives of cyclopentadiene and vinylcyclopentadiene in the gas phase: A computational DFT analysis