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

Citation
Wd. He et al., Study on an energetic material 2,6-diamino-3,5-dinitropyrazine-1-oxide by B3LYP, ACT CHIM S, 59(8), 2001, pp. 1210-1215
Citations number
8
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
0567-7351 → ACNP
Volume
59
Issue
8
Year of publication
2001
Pages
1210 - 1215
Database
ISI
SICI code
0567-7351(2001)59:8<1210:SOAEM2>2.0.ZU;2-H
Abstract
The molecular geometry of 2,6 - diamino - 3,5 - dinitropyrazine - 1 - oxide (LLM - 105) was optimized at B3LYP/6 - 31G** level. The population, vibrat ional frequency, bonding behavior and natural bond orbital analyses were pe rformed. 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 b ond intensity was considered as the induced bond of thermal decomposition i n LLM - 105.