Theoretical Study on the Two Novel Planar-type All-nitrogen N44- Anions: Structures, Stability, Reaction Rate and their Stable Mechanisms via Protonation

Abstract Using an unbiased structural search based on a particle-swarm optimization algorithm, two novel N44- 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 N44- anions to form neutral N4H4 molecules, and the further calculated results showed that the N4H4 compounds have higher kinetic stability than the corresponding N44- anions. Subsequently, the reaction rate calculations also indicated that the N4H4 molecules could remain stable at ambient conditions.