Abstract : The derivatives of HNS were optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/ 6-31G* level.

• 摘要 ： 用量子化学密度泛函理论方法，在B3LYP/6-31G*水平下，对六硝基芪衍生物进行了几何构型全优化和电子结构计算。