Theoretical Study On The Two Novel Planar-Type All-Nitrogen Nq? Anions: Structures, Stability, Reaction Rate And Their Stable Mechanisms Via Protonation

Using an unbiased structural search based on a particle-swarm optimization algorithm, two novel Nq? anions with planar zigzag and tripod structures were revealed, respectively. Their structures, bonding patterns and charge populations have been theoretically studied. Moreover, H+ cations were selected to saturate the Nq? anions to form neutral N4H4 molecules, and the further calculated results showed that the N4H4 compounds have higher kinetic stability than the corresponding Nq? anions. Subsequently, the reaction rate calculations also indicated that the N4H4 molecules could remain stable at ambient conditions.