Theoretical insights on a series of difluoramino group–based energetic molecules

机译：基于二氟氨基的大量高能量分子的理论见解

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Abstract > A series of difluoramino group–based energetic molecules was designed and the relative properties were investigated by density functional theory. The results show that all the designed molecules have high positive heat of formation which ranges from 479.48 to 724.02?kJ/mol, detonation velocity ranges from 8.01 to 11.26?km/s, detonation pressure ranges from 28.03 to 63.46?GPa, and impact sensitivity ranges from 18.2 to 54.5?cm. Then, compounds D2, D3, D5, E4, E5, E6, and F2 were selected as the potential high energy density materials based on detonation properties and sensitivities. Natural bond orbital charges, electronic density, frontier molecular orbital, electrostatic potential on the surface, and thermal dynamic parameters of the screened molecules (compounds D2, D3, D5, E4, E5, E6, and F2) were also predicted at B3LYP/6‐31G( d , p ) level to give a better understanding on the chemical and physical properties of them. </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</标题> >一系列基于二氟氨基组的能量分子，并通过密度研究了相对性质功能理论。结果表明，所有设计的分子具有高正热的形成热量，范围为479.48至724.02Ω·kJ / mol，爆炸速度范围为8.01至11.26Ω，爆炸压力范围为28.03至63.46〜63.46μl？GPA，并影响敏感性从18.2到54.5？cm。然后，选择化合物D2，D3，D5，E4，E5，E6和F2基于爆轰性能和敏感性的潜在高能量密度材料。在B3LYP / 6中还预测了天然键的轨道电荷，电子密度，前沿分子轨道，表面上的静电电位和筛选分子的热动力学参数（化合物D2，D3，D5，E4，E5，E5和F2） -31g（ d </ i>， p </ i>）水平，以更好地了解它们的化学和物理性质。 </ 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-35546/'>《Journal of Physical Organic Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2017年第12期</span><b style="margin: 0 2px;">|</b><span>共12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=Jin Xinghui&option=202" target="_blank" rel="nofollow">Jin Xinghui;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhou Jianhua&option=202" target="_blank" rel="nofollow">Zhou Jianhua;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hu Bingcheng&option=202" target="_blank" rel="nofollow">Hu Bingcheng;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ma Congming&option=202" target="_blank" rel="nofollow">Ma Congming;</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>School of Chemistry and Pharmaceutical EngineeringQilu University of TechnologyJinan China;</p> <p>School of Chemistry and Pharmaceutical EngineeringQilu University of TechnologyJinan China;</p> <p>School of Chemical EngineeringNanjing University of Science and TechnologyNanjing China;</p> <p>School of Chemical EngineeringNanjing University of Science and TechnologyNanjing China;</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/4796.html" title="有机化学一般性问题">有机化学一般性问题;</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=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=detonation properties&option=203" rel="nofollow">detonation properties;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=electronic structure&option=203" rel="nofollow">electronic structure;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=energetic materials&option=203" rel="nofollow">energetic materials;</a> </p> <div class="translation"> 机译：密度函数理论;爆炸性能;电子结构;充满活力的材料; 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class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313429898.html">氟硼二吡咯类荧光探针分子光诱导电子转移机理的理论计算</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王凤娇&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王凤娇</a> <span> . 2012</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120109702102.html">一种铽络合基于氨基氟硅油的高分子发光材料及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN107216872A </span> <span> . 2017-09-29</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120214665693.html">一种基于氨基的氟二苯甲酮萃取装置</a> <b>[P]</b> . <span> 中国专利： CN214680137U </span> <span> . 2021-11-12</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130484608649.html">PROPELLANT COMPOSITION CONTAINING BERYLLIUM AND AN ENERGETIC DIFLUORAMINO CONTAINING BINDER</a> <b>[P]</b> . <span> 外国专利：  US3830674A </span> <span> . 1974-08-20</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：含铍的推进剂组合物和含能的双氟果胶的粘合剂 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130486496165.html">ENERGETIC PROPELLANT COMPOSITION CONTAINING A DIFLUORAMINO BINDER</a> <b>[P]</b> . <span> 外国专利：  US3663323A </span> <span> . 1972-05-16</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：含氟果胶粘合剂的能量推进剂组合物 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130443694454.html">Treatment of release agents on a resin layer coated onto a wooden material, useful for subsequent direct painting, comprises oxidation with energetic gaseous molecules and/or energetic gaseous ionic or radical molecule fragments or atoms</a> <b>[P]</b> . <span> 外国专利：  DE10162708A1 </span> <span> . 2003-07-17</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：对涂覆在木质材料上的树脂层上的脱模剂的处理（可用于后续直接喷漆）包括用高能气体分子和/或高能气体离子或自由基分子片段或原子氧化 </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('0704025793885','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"> 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