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.