A theoretical exploration of hexazine anion [N₆]^4–

Abstract. The unique ring structure of hexazine anion [N6]4− brings a variety of unusual characteristics and properties, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the hexazine anion, including geometric characteristics, bonding nature and aromaticity. We believe that our characterization of the hexazine anion will deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.