To Avoid Chasing Incorrect Chemical Structures of Chiral Compounds: Raman Optical Activity and Vibrational Circular Dichroism Spectroscopies

机译：避免追逐手性化合物的不正确的化学结构：拉曼光学活性和振动圆形二色性谱谱

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Abstract >A chemical structure (CS) identifies the connectivities between atoms, and the nature of those connections, for a given elemental composition. For chiral molecules, in addition to the identification of CS, the identification of the correct absolute configuration (AC) is also needed. Several chiral natural products are known whose CSs were initially misidentified and later corrected, and these errors were often discovered during the total synthesis of natural products. In this work, we present a new and convenient approach that can be used with Raman optical activity (ROA) and vibrational circular dichroism (VCD) spectroscopies, to distinguish between the correct and incorrect CSs of chiral compounds. This approach involves analyzing the spectral similarity overlap between experimental spectra and those predicted with advanced quantum chemical theories. Significant labor needed for establishing the correct CSs via chemical syntheses of chiral natural products can thus be avoided. </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> >化学结构（CS）识别原子之间的连接和这些连接的性质，对于给定的元素组成。对于手性分子，除了CS的鉴定外，还需要鉴定正确的绝对配置（AC）。已知几种手性天然产物，其CSS最初被误诊，稍后校正，并且在天然产物的总合成过程中经常发现这些误差。在这项工作中，我们提出了一种新的和方便的方法，可以与拉曼光学活性（ROA）和振动圆形二色性（VCD）光谱一起使用，以区分手性化合物的正确和不正确的CSS。该方法涉及分析实验谱之间的光谱相似性，并且通过高级量子化学理论预测的那些。因此可以避免通过化学合成建立正确的CSS所需的劳动力，因此可以避免。</ 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-16300/'>《Chemphyschem: A European journal of chemical physics and physical chemistry》</a> <b style="margin: 0 2px;">|</b><span>2017年第18期</span><b style="margin: 0 2px;">|</b><span>共7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=Polavarapu Prasad L.&option=202" target="_blank" rel="nofollow">Polavarapu Prasad L.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Covington Cody L.&option=202" target="_blank" rel="nofollow">Covington Cody L.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Raghavan Vijay&option=202" target="_blank" rel="nofollow">Raghavan Vijay;</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 ChemistryVanderbilt University7330 Stevenson Center Nashville TN 37235 USA;</p> <p>Department of ChemistryVanderbilt University7330 Stevenson Center Nashville TN 37235 USA;</p> <p>Department of ChemistryVanderbilt University7330 Stevenson Center Nashville TN 37235 USA;</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=quantum chemical calculations&option=203" rel="nofollow">quantum chemical calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Raman optical activity&option=203" rel="nofollow">Raman optical activity;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spectral similarity overlap&option=203" rel="nofollow">spectral similarity overlap;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=structure elucidation&option=203" rel="nofollow">structure elucidation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=vibrational circular dichroism&option=203" rel="nofollow">vibrational circular dichroism;</a> </p> <div class="translation"> 机译：量子化学计算;拉曼光学活性;光谱相似性重叠;结构阐明;振动圆形二十中等主义; 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