CHN₇ and CN₇^- are meta-stable species. In order to study on the relationship between thermodynamic and kinetic stabilities, the potential energy surfaces of CHN₇ and CN₇^- were scanned at the B3LYP/aug-cc-pVDZ level. After the analysis of potential energy surfaces, the optimum pathways were got to conclude the dissociation and formation mechanisms. The dissociation barriers of 5-azido-1H-tetrazole and 5-azido-2H-tetrazole are about 150 kJ mol^-1. They are sufficient to keep the two azidotetrazoles stable. The reaction between cyanogen azide and azide anion cannot produce azidotetrazolate anion, but produce the linear CN₇^- with a lower barrier. The reaction between cyanogen azide and hydrazoic acid preferentially produce 5-azido-1H-tetrazole. The decyclization barriers of 1H-tetrazolo[1,5-d]tetrazole and tetrazolo[1,5-d]tetrazolate anion are 44.7 and 81.6 kJ mol^-1, respectively. The deprotoned anion is more available than the neutral compound. Heptaazacubane and heptaazacubanide anion with cubic geometries are highly unstable.

CHN ₇和CN ₇ ^-是亚稳定的物种。为了研究关于热力学和动力学稳定性之间的关系，CHN的势能面₇和CN ₇ ^-在B3LYP / AUG-CC-pVDZ水平进行扫描。通过对势能面的分析，得出了最佳的途径来总结解离和形成机理。5-叠氮基1 H-四唑和5-叠氮基2 H-四唑的解离势垒约为150 kJ mol ^-1。它们足以保持两个叠氮四唑稳定。叠氮化氰和叠氮化物阴离子之间的反应不能产生叠氮四唑根阴离子，但会产生线性CN ₇^-具有较低的障碍。叠氮化氰和肼酸之间的反应优先产生5-叠氮基-1 H-四唑。1 H-四唑并[1,5-d]四唑和四唑并[1,5-d]四唑根阴离子的脱环势分别为44.7和81.6 kJ mol ^-1。去质子化的阴离子比中性化合物更容易获得。具有立方几何形状的庚七氮杂和庚二氮杂阴离子非常不稳定。