含能材料2,6-二胺-3,5-二硝基吡嗪-1-氧化物的B3LYP 研究

在B3LYP/6-31G^**水平下，研究了LLM-105的稳定几何构型，并进行了集居数分析，自然键轨道(NBO)分析，成键轨道分析，以及振动光谱分析。根据计算可知，LLM-105分子中所有原子均处于同一平面，分子是由一个除了H以久所有原子均参与的大的Ⅱ共轭体系构成；分子内存在着较强的氢键，使分子的稳定性增强；以C-NO2的C-N键键强度最小，可能是分解引发键，在爆炸时最先断裂。

Study on an energetic material 2,6-diamino-3,5- dinitropyrazine-1- oxide by B3LYP

The molecular geometry of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) was optimized at B3LYP/6-31G^** level. The population, vibrational frequency, bonding behavior and natural bond orbital analyses were performed. According to the results, all atoms of LLM- 105 are coplanar and the molecule is constituted by a π conjugative system except H; intensive intramolecular hydrogen bonds are involved in LLM-105, which increase the stability of the whole molecule; the C-N bond in C-NO2 with the smallest bond intensity was considered as the induced bond of thermal decomposition in LLM-105.