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

被引：0

作者：

He, WD ^{[1
]}

Zhou, G

Hu, HR

Tian, SH

Tian, AM

Wen, Z

Zhao, PJ

Xu, ZL

机构：

[1] Sichuan Univ, Fac Chem, Chengdu 610064, Peoples R China

[2] China Acad Engn Phys, Mianyang 621900, Peoples R China

来源：

ACTA CHIMICA SINICA | 2001年 / 59卷 / 08期

关键词：

2,6-diamino-3,5-dinitropyrazine-1-oxide; LLM-105; B3LYP; energetic material;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1210 / 1215

页数：6