1,3,5-三嗪含能衍生物结构与性质的理论研究
首先我们使用设计出可能的高能量密度材料的可能分子结构，接着利用DFT-B3LYP/6-311G**的方法，我们对所设计出的两个系列的1,3,5,-三嗪的衍生物进行了分子结构的几何优化并计算出化合物的总能量，进而通过等键反应的设计计算出两系列衍生物的生成热，并且估算出每个化合物的晶体密度；化合物的爆炸速度和爆炸压力是通过半经验公式Kamlet-Jacobs方程计算而得。根据所得的计算结果，分析了-NH2,-NO2作为取代基对1,3,5-三嗪的生成热的影响大小，以及-NH2,，-NO2的取代位置、取代基数量以及取代基的交互作用的对1,3,5-三嗪爆炸性能的影响。根据每个分子的自由空间的大小△V，我们判别了每个1,3,5-三嗪的衍生物的敏感程度的大小。21999
关键词：高能量密度材料 生成热 爆炸性能 敏感程度
毕业论文设计说明书（论文）外文摘要
Title Theoretic studies of the structures and properties of 1,3,5-triazin derivatives
Abstract
The structure and properties of 1,3,5-triazin derivatives were studied systematically using the DFT-B3LYP method. According to the calculated results, we use the existing criteria of judging the energy and stability of the high energy density materials to analyse each 1,3,5-triazin derivatives. Considering the high energy density materials should have high energy and low sensitivity, the potential candidates of HEDCs were picked out . Also, the results provides some useful information for designing a new class of high energy density materials. Main parts of the study are as follows:
First of all, we design molecular structure of potential HEDC. Then, by using DFT B3LYP/6-311+G** method, two series of 1,3,5-triazin derivatives were optimized and the total energy of the compound were calculated either. The isodesmic reaction of the derivative were designed to calculate their heats of formation (HOFs) and crystal density of each compound were estimated. Their detonation velocities were evaluated using the semiempirical Kamlet-Jacobs equations. The detonation properties of different derivatives were compared and discussed. According to the calculation results ,we analyze the influence of the –NH2, -NO2 on the HOF and detonation properties. We use the size of the free space of each molecule (△V) to judge their thermal stabilities.
Keywords: HDEM HOF Detonation properties Sensitivity
目 次
1 绪论 1
1.1 选题背景及其科学意义 1
1.2 研究思路 2
1.3 理论方法 2
1.3.1 密度泛函理论 2
1.3.2 基组选择、极化基、弥散基 3
1.3.3 原子化反应 4
1.3.4 等键反应 4
2 1,3,5-三嗪-2-酮衍生物的结构和性质 5
2.1 前言 5
2.2 计算方法 6
2.3 结果讨论 8
2.3.1 生成热 8
2.3.2 爆轰性能 10
2.3.3 稳定性 12
2.4 总结 13
3 1-氨基-1,3,5-三嗪-2-酮衍生物的结构和性质 14