Structure Design and Property Prediction of Energetic Pentazolate Salt: An Overview

The most recent global research developments concerning pentazolate salts (CA⁺N₅^-) have been reviewed, which mainly include the structural creation concept of synthesized CA⁺N₅^-, the structural design methods of novel CA⁺N₅^-, and the application of performance prediction methods for CA⁺N₅^-. The creation of CA⁺N₅^- relies on trial-and-error experiments with a long development cycle and high cost. However, the work driven by computation is rarely performed and difficult to support the experimental exploration, due to the limited ability of cation design and poor accuracy of performance prediction. Finally, the future development of CA⁺N₅^- was prospected. With the aid of data mining, high-throughput molecular-designing, quantum chemistry, and machine learning, it is expected to deeply understand the structure-activity relationships and accelerate the design of cations with excellent performances in the future.