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首页> 外文期刊>International Journal of Quantum Chemistry >Global and local reactivity descriptors based on quadratic and linear energy models for αα , ββ ‐unsaturated organic compounds
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Global and local reactivity descriptors based on quadratic and linear energy models for αα , ββ ‐unsaturated organic compounds

机译：基于二次和线性能量模型的全局和局部反应性描述符，用于αα，ββ-不饱和的有机化合物

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Abstract > Global and local descriptors of chemical reactivity can be derived from conceptual density functional theory. Their explicit form, however, depends on how the energy is defined as a function of the number of electrons. Within the existing interpolation models, here, the quadratic and the linear energy model were used to derive global descriptors as the electrophilicity and nucleophilicity (defined as the negative of the ionization potential) and local descriptors employing either the corresponding condensed Fukui function in the linear model or the local response of the global descriptor in the quadratic model. The ability of these descriptors to predict the reactivity of molecules with more than one reactive site was first studied on a set of α , β ‐unsaturated ketones, where experimental rate constants for the nucleophilic attack is known. With the validated descriptors the reactivity of α , β ‐unsaturated carboxylic compounds with different heteroatoms as α , β ‐unsaturated thioesters, esters, and amides was addressed as alternative substrates for enzymatic CO <sub>2</sub> fixation. Carbon dioxide fixation involves the reduction of the neutral α , β ‐unsaturated carboxylic compounds by a nucleophilic attack of a hydride anion from NADPH and the following electrophilic attack by carbon dioxide. It was found that condensed values of the linear Fukui function within the fragment of molecular response approximation describe best the reactivity of α , β ‐unsaturated ketones. For the two relevant processes involved in CO <sub>2</sub> fixation the amides present the largest r </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类型=“main”>抽象</ title> >化学反应性的全局和本地描述符从概念密度泛函理论中得出。然而，它们的明确形式取决于能量如何定义为电子的函数。在现有的插值模型中，这里，二次和线性能量模型用于导出全局描述符作为电泳和亲核性（定义为电离电位的阴性）和采用线性模型中相应的浓缩福井函数的本地描述符或二次模型中全局描述符的本地响应。首先在一组α</ i> - 饱和酮上研究这些描述符预测具有多于一个反应性部位的分子的反应性的能力，其中，实验速度持续的酮亲核攻击是已知的。通过验证描述符，具有不同杂原子的α</ i>，β</ i> - 饱和羧化合物的反应性，如α</ i>，<iβ</ i> - 不饱和硫代酯，酯和酰胺被称为酶促CO <sub> 2 </ sub>固定的替代底物。二氧化碳固定涉及通过从NADPH的氢化物阴离子的亲核侵蚀和通过二氧化碳的亲电子攻击来减少中性α</ i> - 不饱和羧化合物。发现分子响应近似片段内的线性福井函数的浓缩值描述了最佳的α</ i>的反应性，β</ i> - 饱和酮。对于涉及CO <sub> 2 </ sub>固定的两个相关过程，酰胺存在最大的r </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20期</span><b style="margin: 0 2px;">|</b><span>共13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=Oller Javier&option=202" target="_blank" rel="nofollow">Oller Javier;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pérez Patricia&option=202" target="_blank" rel="nofollow">Pérez Patricia;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ayers Paul W.&option=202" target="_blank" rel="nofollow">Ayers Paul W.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=V?hringer‐Martinez Esteban&option=202" target="_blank" rel="nofollow">V?hringer‐Martinez Esteban;</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>Departamento de Físico‐Química Facultad de Ciencias QuímicasUniversidad de ConcepciónConcepción Chile;</p> <p>Departamento de Ciencias Químicas Facultad de Ciencias ExactasUniversidad Andres BelloSantiago Chile;</p> <p>Department of Chemistry and Chemical BiologyMcMaster UniversityHamilton ON Canada;</p> <p>Departamento de Físico‐Química Facultad de Ciencias QuímicasUniversidad de ConcepciónConcepción Chile;</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=Fukui function&option=203" rel="nofollow">Fukui function;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=linear and quadratic energy models&option=203" rel="nofollow">linear and quadratic energy models;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=reactivity descriptors&option=203" rel="nofollow">reactivity descriptors;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=α&option=203" rel="nofollow">α;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=β ‐unsaturated compounds&option=203" rel="nofollow">β ‐unsaturated compounds;</a> </p> <div class="translation"> 机译：福井功能;线性和二次能量模型;反应性描述符;α;β-不饱和化合物; </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/0704019755875.html">Global and local reactivity descriptors based on quadratic and linear energy models for <i >αα , <i >ββ ‐unsaturated organic compounds</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Oller Javier&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Oller Javier,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pérez Patricia&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Pérez Patricia,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ayers Paul W.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Ayers Paul W.,</a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第20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：基于二次和线性能量模型的全局和局部反应性描述符，用于α</ i>α，β</ i>β-不饱和的有机化合物</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704011637291.html">Local Softness and Hardness Based reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds</a> <b>[J]</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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<a href="/conference-cn-15250/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第六届中国信息和通信安全学术会议（CCICS'2009） </a> <span> <span> . 2009</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020316327971.html">基于图像全局信息和局部信息的分割模型的研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=孟钰&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 孟钰</a> <span> . 2019</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120103798474.html">基于全局和局部符号能量型压力驱动的活动轮廓分割模型</a> <b>[P]</b> . <span> 中国专利： CN111161302A </span> <span> . 2020-05-15</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120100994804.html">基于权重全局和局部拟合能量的模糊区域性活动轮廓分割模型</a> <b>[P]</b> . <span> 中国专利： CN110120057A </span> <span> . 2019-08-13</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130422015567.html">MULTIPLE LINEAR REGRESSION-ARTIFICIAL NEURAL NETWORK HYBRID MODEL FOR PREDICTING THE PARACHOR OF PURE ORGANIC COMPOUNDS CAPABLE OF FORMING AN ARTIFICIAL NEURAL NETWORK OUTPUTTING THE PARACHOR BASED ON THE VALUES OF MOLECULAR DESCRIPTORS FOR A MULTIPLE LINEAR REGRESSION MODEL</a> <b>[P]</b> . <span> 外国专利： <!-- 韩国专利： --> KR20120085171A </span> <span> . 2012-07-31</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：多个线性回归-人工神经网络混合模型，用于预测能够基于分子模型值的分子描述值形成人工神经网络的纯有机化合物 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130422015564.html">MULTIPLE LINEAR REGRESSION-ARTIFICIAL NEURAL NETWORK HYBRID MODEL FOR PREDICTING THE CRITICAL VOLUME OF PURE ORGANIC COMPOUNDS CAPABLE OF FORMING AN ARTIFICIAL NEURAL NETWORK OUTPUTTING THE CRITICAL VOLUME BASED ON THE 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auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：多个线性回归-人工神经网络混合模型，用于预测能够形成人工神经网络的有机化合物的临界压力，所述人工神经网络输出的是基于多个因数分布的因数离散度的值 </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('0704019755875','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 src="https://cdn.zhangqiaokeyan.com/img/loginclose.png" alt="" onclick="$('.journalsub-pop-up').hide()"> <p class="pardon">抱歉，该期刊暂不可订阅，敬请期待！</p> <p 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