端羟基聚丁二烯与异氰酸酯反应的计算研究
关键词 端羟基聚丁二烯（HTPB） 甲苯二异氰酸酯(TDI) 反应机理 反应活性 密度泛函方法(DFT)
毕业设计说明书（论文）外文摘要
Title A computational study of HTPB with TDI reaction
Abstract
The density functional theory method the B3LYP/6-31G ** was employed to caculate the curing reaction which happened in rocket propellant lining using G03W program between Hydroxyl-terminated polybutadiene and Toluene diisocyanate. Their transition state geometries were optimizaed and frequency ,natural charges Wiberg bond order and frontier orbital as well intrinsic reaction coordinate (IRC)were analysed.The mechanism of the curing reaction was elaborated. Vibration analysis and IRC calculations confirmed the authenticity of the stationary points of the reaction potential energy surface and connected to each other relations; obtained by calculating the activation energy of the reaction channel, and the zero-point energy correction. The results showed that: no heating without catalyst and solvent-free conditions, the body curing reaction of HTPB with TDI only through a cyclic transition state can be completed without going through intermediate. The curing reaction of 2,4-TDI activity than 2,6-TDI.
Key words Hydroxyl-terminated polybutadiene(HTPB) Toluene diisocyanate(TDI) reaction mechanism reactivity density functional theory
目 录
1 引言 1
1.1研究背景 1
1.1.1 HTPB 2
1.1.2 TDI 3
1.2 课题选择和论文主要内容以及意义 3
1.2.1 选题依据 3
1.2.2论文主要内容和意义 4
2 理论基础和计算方法 5
2.1 概述 5
2.2 从头计算方法 5
2.3 密度泛函理论 6
2.3.1Kohn-Sham方程 6
2.3.2 交换相关能的处理 7
2.4 基组 9
2.5 振动频率 10
2.5.1 谐振频率的计算 11
2.5.2 热力学性质的计算 12
2.6 内禀反应坐标理论 13
3 端羟基聚丁二烯（HTPB）与甲苯二异氰酸酯（TDI）反应的理论研究 15
3.1 引言 15
3.2 计算方法 15
3.3 结果与讨论 16
3.3.1 HTPB与2,4-TDI固化反应研究 16
3.3.1.1 分子构型 16
3.3.1.2 HTPB和2,4-TDI的固化反应以及反应机理分析 19
3.3.2 HTPB和2,6-TDI固化反应研究 25
3.3.2.1 分子构型 25
3.3. 2. 2 HTPB和2,6-TDI的固化反应以及反应机理分析 27
3.3.3 2,4-TDI与HTPB反应和2,6-TDI与HTPB反应的比较 32
结论 35
致谢 36
参考文献 37