摘要
在B3LYP6-31G**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以外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.
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 LDI - 105 are coplanar and the molecule is constituted by a pi 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2001年第8期1210-1215,共6页
Acta Chimica Sinica
基金
国家自然科学基金，中国工程物理研究院科技基金
