期刊名称：IOP Conference Series: Earth and Environmental Science
印刷版ISSN：1755-1307
电子版ISSN：1755-1315
出版年度：2020
卷号：474
期号：5
页码：1-6
DOI：10.1088/1755-1315/474/5/052063
语种：English
出版社：IOP Publishing
摘要：As the heterocyclic compound with high detonation properties and low sensitivity, fused aza-cyclic energetic compounds have shown great research value and application prospect in recent years. In this paper, two series (30 kinds) of new fused aza-cyclic nitro-containing compounds were designed to be the research target, with good fused aza-cyclic molecules as the basic structure and nitrogen-containing high energy groups of nitro group (-NO2) and amino group (-NH2) as substituents. The DFT-B3LYP/6-31G (d) method was used to optimize the molecular geometry and analyze the vibration frequency. The calculation results show that all derivatives have no virtual frequency, and they are stable structures on the potential energy surface; The nitro group charge of compounds was obtained. The structure-activity relationship between molecular structure and sensitivity was studied. And change relation of the sensitivity and the parent structure of molecule, the type and number of substituting group and configuration was summarized, providing references for relevant researchers.
