Contemplation on some cyclic N8 isomers-A DFT treatment

• 作 者: Lemi Türker
• 机 构: MiddleEastTechnicalUniversity
• 出 处: Defence Technology（防务技术）
• 发表日期: 2018年1期
• 关键词: Polynitrogen compounds CYCLIC octanitrogen structures NICS Explosives Specific i

Various cyclic N8 isomers are considered at the levels of B3LYP/6e311ttG(d,p) and B3LYP/cPVTZ. Some energies and molecular orbital properties are obtained. The structures are found to be stable in the singlet state but mostly unstable in the triplet. The