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首页> 外文期刊>International Journal of Quantum Chemistry >The ss ‐homodesmotic method for the computation of conventional strain energies of bicyclic systems and individual rings within these systems
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The ss ‐homodesmotic method for the computation of conventional strain energies of bicyclic systems and individual rings within these systems

机译：S S-HOMOTESMOTICES墨水方法，用于计算这些系统内的双环系统和个体环的传统应变能量

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Abstract > The s ‐homodesmotic method for computing conventional strain energies (CSE) has been extended for the first time to bicyclic systems and to individual rings within these systems. Unique isodesmic, homodesmotic, and hyperhomodesmotic reactions originate from the s ‐homodesmotic method. These are used to investigate 12 bicyclic systems comprising cyclopropane and cyclobutane and how the CSE of each system compares to the sum of the individual rings within each. Equilibrium geometries, harmonic vibrational frequencies, and the corresponding electronic energies and zero point vibrational energy corrections are computed for all relevant molecules using second‐order perturbation theory and density functional theory (B3LYP) with the correlation consistent basis sets cc‐pVDZ and cc‐pVTZ. Single‐point CCSD(T) energies are computed at the MP2/cc‐pVTZ optimized geometries to ascertain the importance of higher order correlation effects. Results indicate that CSEs are additive when the two rings are separated by one or two bonds and somewhat additive in other cases. </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> >用于计算常规应变能量的 s </ i> -homodetsmot方法（CSE ）首次延伸至双环系统并在这些系统中的单个环。独特的体性，大型妆容和高光学反应来自 s </ i> - 噬菌体方法。这些用于研究包含环丙烷和环丁烷的12个双环体系，以及每个系统的CSE如何与每个系统的单个环的总和进行比较。使用二阶扰动理论和密度泛函理论（B3LYP）来计算所有相关分子的均衡几何形状，谐波振动频率和相应的电子能量和零点振动能量校正.CC-PVDZ和CC-PVTZ的相关性为基础集。单点CCSD（T）能量在MP2 / CC-PVTZ优化的几何形状上计算，以确定高阶相关效果的重要性。结果表明，当两个环通过一个或两个键和其他情况下的粘合剂和稍微添加剂分离时，CSE是添加剂。 </ 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>2019年第8期</span><b style="margin: 0 2px;">|</b><span>共14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=Magers D. Brandon&option=202" target="_blank" rel="nofollow">Magers D. Brandon;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Magers Andrew K.&option=202" target="_blank" rel="nofollow">Magers Andrew K.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Magers David H.&option=202" target="_blank" rel="nofollow">Magers David H.;</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 and BiochemistryTaylor UniversityUpland Indiana;</p> <p>Department of Chemistry and BiochemistryMississippi CollegeClinton Mississippi;</p> <p>Department of Chemistry and BiochemistryMississippi CollegeClinton Mississippi;</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=bicyclic alkanes&option=203" rel="nofollow">bicyclic alkanes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=conventional strain energy&option=203" rel="nofollow">conventional strain energy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=s ‐homodesmotic model&option=203" rel="nofollow">s ‐homodesmotic model;</a> </p> <div class="translation"> 机译：双环烷烃;常规应变能量;S-HOMODESMOTIC模型; </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/0704019755374.html">The <i >ss ‐homodesmotic method for the computation of conventional strain energies of bicyclic systems and individual rings within these systems</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Magers D. 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<li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/0203118797.html">大城市中心区域交通系统优化方法研究——以北京市二环内交通为例</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=高磊&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 高磊</a> <span> . 2008</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120113899405.html">用于验证能量系统的系统参数的方法、用于运行能量系统的方法以及用于能量系统的能量管理系统</a> <b>[P]</b> . <span> 中国专利： CN113994276A </span> <span> . 2022-01-28</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120112548836.html">用于在平衡条件下控制能量子系统之间的能量交换的方法；控制中心；能量系统；计算机程序和存储介质</a> <b>[P]</b> . <span> 中国专利： CN112602247A </span> <span> . 2021-04-02</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130444677102.html">Use of a non-laboratory virus strain, methods for determining whether a gene has an effect on a phenotype associated with a peripheral and central nervous system disorder or on a peripheral and central nervous system cell to determine whether a gene encodes an antigen associated with a pathogenic infection or cancer, to determine the suitability of a non-laboratory virus strain for modification to a modified strain, to determine whether a gene enhances the anti-tumor effects of a virus, and to produce an oncolytic non-laboratory virus strain. , modified, non-laboratory virus strain, use of a gene, hsv1 js1 strain, pharmaceutical composition, and, methods for treating a tumor in an individual, supplying a gene to an individual and treating or preventing a disorder of the peripheral nervous systems and central</a> <b>[P]</b> . <span> 外国专利： <!-- --> BR0107736A </span> <span> . 2002-11-19</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：使用非实验室病毒株，确定基因是否对与周围和中枢神经系统疾病有关的表型或对周围和中枢神经系统细胞有影响的方法，以确定基因是否编码与肝炎相关的抗原致病性感染或癌症，以确定非实验室病毒株对修饰菌株的适应性，确定基因是否增强病毒的抗肿瘤作用，并产生溶瘤性非实验室病毒株。 ，修饰的非实验室病毒株，基因的用途，hsv1 js1株，药物组合物以及治疗个体肿瘤，向个体提供基因并治疗或预防周围神经系统疾病的方法中央 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130434086726.html">Intelligent energy maintenance method for computer system, involves individually and operationally connecting and disconnecting individual internal digital versatile disk drives and/or systems and/or areas within systems and/or drives</a> <b>[P]</b> . <span> 外国专利： <!-- 德国专利： --> DE202007003929U1 </span> <span> . 2007-06-21</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：用于计算机系统的智能能量维护方法，涉及单独地且可操作地连接和断开各个内部数字通用磁盘驱动器和/或系统和/或系统和/或驱动器中的区域 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130464161504.html">Computer analysis system for accessing computations on an individual basis, particularly for bioenergy analysis</a> <b>[P]</b> . <span> 外国专利： <!-- 美国专利： --> US5029081A </span> <span> . 1991-07-02</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：计算机分析系统，用于个人访问计算，特别是用于生物能分析 </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('0704019755374','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" 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