1,4-对二(2,4,6-三硝基苯乙烯基)苯的合成、结构和性能(英文)  

Crystal Structure and Thermal Analysis of 1,4-Di(2,4,6-trinitro-styryl)benzene

作　　者：刘艳红[1] 张同来[1] 张建国[1] 杨利[1] 乔小晶[1] 

机构地区：[1]北京理工大学爆炸科学与技术国家重点实验室,北京100081

出　　处：《含能材料》2006年第5期367-373,共7页Chinese Journal of Energetic Materials

基　　金：National Natural Science Foundation of China(No.20471008)and the Foundation for basic research by the Beijing Institute of Technology.

摘　　要：为了寻找新的多硝基茋耐热炸药,采用脑文格缩合反应制备得到了1,4-对二(2,4,6-三硝基苯乙烯基)苯,并采用自然挥发溶剂法在N,N-二甲基甲酰胺(DMF)溶液中培养了单晶。用X-射线单晶衍射法测定了它的晶体结构,结果表明:该晶体属于三斜晶系,P-1空间群,有一个对称中心。通过元素分析、FT-IR、1HNMR、13C NMR、MS对化合物的结构作了进一步的表征,结果表明得到的化合物为目标化合物。采用Gaussian 98程序在DFT-B3LYP/6-31G*,6-311G**水平下对化合物分子进行了几何优化和振动分析。计算结果无虚频,而且计算结果和试验结果一致,证明所得化合物结构相对稳定。通过差示扫描量热法(DSC)和热失重法(TG-DTG),在10℃.min-1的升温速率下研究了化合物的热分解性能,此化合物有较高的熔点(302℃)和热分解温度(311℃),结果表明该化合物有较高的耐热性能。The synthesis, culture of crystal and single-crystal X-ray crystallography of a new kind of polynitrostilbene [ 1 ,4-di（2,4,6-trinitro-styryl） benzene, TNT-TTD], which was synthesized through Knoevenagel Condensation by using piperidine as a base catalyst were reported. The crystal belongs to the Triclinic system with space group P-1. The compound was characterized by using FT-IR, ^1H NMR, ^13C NMR and MS spectroscopy techniques. Density functional theory （DFT） B3LYP was employed to optimize structure and calculate frequencies of TNT-TTD. The calculated geometrical parameters were close to the corresponding experiments ones. The thermal decomposition of the title compound was investigated by DSC and TG-DTG methods at heating rate 10 ℃ - min^-1. The melting point and initial decomposed temperature of TNT-TTD is 302 ℃ and 311℃. The results indicate that TNT-TTD has high heat resistant ability.

关 键 词：有机化学 多硝基多芪类化合物 分子结构 密度泛函理论 热分解性能 

分 类 号：TQ560.1[化学工程—炸药化工]