共轭和笼状体系精确生成热的计算  被引量：6

Accurate Calculation of Heats of Formationfor Conjugated and Cage Systems</em> <p class='article-op'> <span id="bdshare" class="bdshare_t bds_tools get-codes-bdshare baidufx"><span><span class="bds_more" style="display: block; width: 62px; height: 29px; background: url(/images/share.gif) no-repeat!important; padding: 0;"></span></span></span> </p> <p class="article-source"> <a href ='/article/read.aspx?id=6819449' class='btnTitle btnIsView' target='_blank'><img alt='在线阅读' src='/images/btn-read.png'/></a><a class='btnTitle btnIsView' href="javascript:showdown('vdAq2IRi3oW/bMP5dufBJvJHGLxs+DlQM3pQrcT1Qns=')"><img alt="下载全文" src="/images/btn-down.png" /></a> <input id="hiddowninfo" type="hidden" value="vdAq2IRi3oW/bMP5dufBJvJHGLxs+DlQM3pQrcT1Qns="/> </p> <div class="collect" style="display: none"> <h5>我的收藏</h5> <div class="cnt"> <p> 名 称：<input type="text" name="collTitle" id="collSumTitle" /> </p> <p> 注 释：<input type="text" name="collRemark" id="collSumRemark" /> </p> <p style="text-align: center;"> <a href="javascript:void(0)" onclick="g_collectSumOk();"> <img width="65" height="17" src="/images_new/collect_ok.png" alt="完成" /></a> <a href="javascript:void(0)" onclick="g_collectSumCancel();"> <img width="65" height="17" src="/images_new/collect_no.png" alt="取消" /></a> </p> </div> </div> </div> <form name="wxTransfer" method="post"> <input type="hidden" name="lid" value="" /> <input type="hidden" name="sip" value="" /> <input type="hidden" name="date" value="" /> <input type="hidden" name="co" value="" /> <input type="hidden" name="Title_C" value="" /> <input type="hidden" name="Writers" value="" /> <input type="hidden" name="Name_C" value="" /> <input type="hidden" name="Num" value="" /> <input type="hidden" name="Years" value="" /> <input type="hidden" name="Volumn" value="" /> <input type="hidden" name="GCH" value="" /> <input type="hidden" name="Vol" value="" /> <input type="hidden" name="BookID" value="" /> <input type="hidden" name="SubjectNum" value="" /> <input type="hidden" name="SpecialNum" value="" /> <input type="hidden" name="mirrorName" value="" /> <input type="hidden" name="UserID" value="" /> <input type="hidden" name="UserName" value="" /> <input type="hidden" name="sourceID" value="" /> </form> <script type="text/javascript" src="/scripts/transfer.min.js"></script> <div class="article-detail"> <p class='author'><strong>作　　者：</strong><a href='/writer/article.aspx?id=100000012238996' target='_blank' ><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=A%3d%5b%e8%82%96%e7%bb%a7%e5%86%9b%5d' title='肖继军[1]'>肖继军[1]</a> <a href='/writer/article.aspx?id=100000002051790' target='_blank' ><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=A%3d%5b%e5%bc%a0%e9%aa%a5%5d' title='张骥[1]'>张骥[1]</a> <a href='/writer/article.aspx?id=100000003288065' target='_blank' ><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=A%3d%5b%e8%82%96%e9%b9%a4%e9%b8%a3%5d' title='肖鹤鸣[1]'>肖鹤鸣[1]</a> <em> </em></p><p class='organ'><strong>机构地区：</strong><a href='/organ/article.aspx?id=13074&subid=&showname=&searchtype=' target='_blank'><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=S%3d%e5%8d%97%e4%ba%ac%e7%90%86%e5%b7%a5%e5%a4%a7%e5%ad%a6%e5%8c%96%e5%b7%a5%e5%ad%a6%e9%99%a2' title='[1]南京理工大学化工学院,江苏南京210094'>[1]南京理工大学化工学院,江苏南京210094</a> <em> </em></p><p class='from'><strong>出　　处：</strong><a href='/journal/summary.aspx?gch=90247X' target='_blank'><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=J%3d%5b%e5%90%ab%e8%83%bd%e6%9d%90%e6%96%99%5d' title='含能材料'>《含能材料》</a>2002年第3期136-138,共3页<em>Chinese Journal of Energetic Materials</em></p><p class='fund'><strong>基　　金：</strong>.NULL.</p><p class='abstrack'><strong>摘　　要：</strong>以四唑衍生物和多取代基立方烷为例,评介了通过合理选择参照物、将设计等键等电子对反应简便地用于有机共轭和笼状体系的精确生成热的计算方法。还以实例指出以"基团加和法"求生成热的局限性。<em><Abstrcat> The calculation method of the accurate heats of formation for conjugated and cage systems has been reviewed, by choosing suitable reference compound and designing isodesmic reaction and taking examples of tetrazole derivatives and polysubstitut cubanes (i.e.the tetrazole and the cubane cage skeleton is not broken). It is pointed that the application of the group addition method to calculate the heats of formation is restricted in some case, for example, to calculate the heats of formation for polynitrocubanes.</em></p><p class='subject'><strong>关 键 词：</strong><a href='/zk/search.aspx?key=K%3d%5b%e7%ac%bc%e7%8a%b6%e4%bd%93%e7%b3%bb%5d' title='笼状体系'>笼状体系</a> <a href='/subject/article.aspx?id=1988953' target='_blank'><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=K%3d%5b%e7%94%9f%e6%88%90%e7%83%ad%5d' title='生成热'>生成热</a> <a href='/zk/search.aspx?key=K%3d%5b%e7%ad%89%e5%81%a5%e5%8f%8d%e5%ba%94%5d' title='等健反应'>等健反应</a> <a href='/subject/article.aspx?id=6118831' target='_blank'><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=K%3d%5b%e5%85%b1%e8%bd%ad%e4%bd%93%e7%b3%bb%5d' title='共轭体系'>共轭体系</a> <a href='/subject/article.aspx?id=2432855' target='_blank'><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=K%3d%5b%e5%9b%9b%e5%94%91%e8%a1%8d%e7%94%9f%e7%89%a9%5d' title='四唑衍生物'>四唑衍生物</a> <a href='/subject/article.aspx?id=4498680' target='_blank'><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=K%3d%5b%e7%ac%bc%e7%8a%b6%e5%8c%96%e5%90%88%e7%89%a9%5d' title='笼状化合物'>笼状化合物</a> <a href='/zk/search.aspx?key=K%3d%5b%e5%a4%9a%e5%8f%96%e4%bb%a3%e7%ab%8b%e6%96%b9%e7%83%b7%5d' title='多取代立方烷'>多取代立方烷</a> <a href='/subject/article.aspx?id=8349454' target='_blank'><b class='type_ico_id'></b></a><a href='/zk/search.aspx?key=K%3d%5bDFT%e6%96%b9%e6%b3%95%5d' title='DFT方法'>DFT方法</a> <a href='/zk/search.aspx?key=K%3d%5b%e9%92%9d%e6%84%9f%e8%b5%b7%e7%88%86%e8%8d%af%e5%89%82%5d' title='钝感起爆药剂'>钝感起爆药剂</a> </p><p class='class'><strong>分 类 号：</strong><a href='/zk/search.aspx?key=C%3dTQ565' title='TQ565'>TQ565</a>[<a href = '/domain/article.aspx?id=132' >化学工程—炸药化工</a>] </p> </div> <div id="content_wzxg" name="wzxg" class="article-graph"> <object width="695" height="250" classid="clsid:D27CDB6E-AE6D-11cf-96B8-444553540000" id="FlashID"> <param 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