富氮杂环含能离子盐感度和分解温度的定量构效关系研究

详细信息    查看官网全文

• 英文论文题名：The quantitative structure-property relationship study for Impact sensititivity and thermal degradation temperature of nitrogen-rich heterocyclic energetic ionic salts
• 论文作者：张云苓 ; 张秀辉
• 英文论文作者：Yunling Zhang ; Xiuhui Zhang ; School of Chemistry ; Beijing Institute of Technology
• 年：2016
• 作者机构：北京理工大学化学学院;
• 论文关键词：感度 ; 热分解温度 ; 含能离子盐 ; 定量构效关系
• 会议召开时间：2016-07-01
• 会议录名称：中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学
• 语种：中文
• 分类号：TQ560.1
• 学会代码：ZGHY
• 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
• 会议地点：中国辽宁大连
• 主办单位：中国化学会
• 学会名称：中国化学会
• 页数：1
• 文件大小：191k
• 原文格式：D
• 会议级别：全国

摘要

含能离子盐与非离子分子相比具有更低的蒸汽压、更高的密度和更好的稳定性,近年来受到广泛地关注。反映引起爆炸难易程度的感度~([1])和表征物质热稳定性的热降解温度是其两个重要性质。本文选取了21个富氮含能离子盐作为样本(图1),通过理论方法研究了前线轨道能量、芳香性和可利用自由体积等11个描述符,并对其进行了主成分分析,然后使用支持向量机方法建立了两个比较好的非线性定量构效关系模型。感度模型的相关系数和均方根误差分别是:0.98,0.11;分解温度模型的相关系数和均方根误差分别是:0.96,12.56。在此基础上,结合含能离子盐的结构与性质分析设计了5个新的含能离子盐,并用已建立的模型进行了感度和热分解温度的预测。
The development of energetic ionic salts possessing lower vapour pressure,higher density and better thermal stability than their nonionic molecules have attracted considerable attention.Impact sensititivity(IS) reflecting the ease of initiating detonation and thermal degradation temperature(T_d) used to characterize the thermal stability are two important properties.21 nitrogen-rich energetic ionic salts were studied using theoretical methods,determining 11 descriptors including frontier orbital energy,aromaticity,available free space and so on.Principal component analysis were used to reduce dimensions.Two good nonlinear quantitative structure-property relationship(QSPR) models were developed by support vector machine approach.The correlation coefficient and root-meat-square error of IS QSPR were 0.98 and 0.11,respectively.The correlation coefficient and root-meat-square error of T_d QSPR were 0.96 and 12.56,respectively.Based on the analysis of structure and properties,five new ionic salts were designed and their IS,T_d were predicted by the built QSPR models.

引文

[1]Rui Wang,Juncheng Jiang,Yong Pan,Hongyin Cao,Yi Cui.J.HAZARD.MATER.2009,166:155.