富氮杂环(C_(17)N_(10)O_2)的结构与光谱研究

Study of the structure and spectra for nitrogen-rich heterocycles(C _(17)N_(10)O_2)

利用密度泛函理论方法研究1,3,5-三氨基2,4,6-三硝基苯(TATB)在高温冲击波条件下热分解过程中产生的一种重要的聚合物—富氮杂环(C_(17)N_(10)O_2).对其可能的几何结构与红外光谱进行了理论研究.得到富氮杂环(C_(17)N_(10)O_2)的相对稳定的结构有七种(Ⅰ、Ⅱ、Ⅲ、Ⅳ、V、Ⅵ、Ⅶ),其中最稳定的一种是V,而且结构V的红外频率最小,相比其他的有明显的红移.

Density-Functional Theory is used to study the geometrical structure and IR harmonic vibrational spectrum of Nitrogen-Rich Heterocycles （C17 N10O2 ）. The Nitrogen-Rich Heterocycles （C17 N10 O2） come from the decomposition of TATB under the high temperature shock wave. Seven stable geometries structure （Ⅰ、Ⅱ、Ⅲ、Ⅳ、Ⅴ、Ⅵ、Ⅶ） of Nitrogen-Rich Heterocycles are obtained. The most stable structure is structure V and the IR frequency value of structure V is the smallest. Compared with other structures, the IR spectrum of the structure V has an obvious red shift.