In-silico design of a new energetic material—1-Amino-5-nitrotetrazole with high energy and density

•Apply computational molecular modeling approaches to screen a new tetrazole-based energetic material—1-amino-5-nitrotetrazole (ANTz).•Predict its energy, density and pyrolysis pathway.

Ideal energetic materials should first possess high energy and high crystal density for their practical applications. In this study, a new energetic material—1-amino-5-nitrotetrazole (ANTz) has been molecularly designed. ANTz has been demonstrated to possess highest gas-phase heat of formation (HOF) based on our theoretical calculations of 14 derivatives of tetrazole. Its high density value equally demonstrated its excellent performance. However, computational impact sensitivity (h50) has a great derivative with experimental BAM test impact sensitivity value for recently synthesized 2-amino-5-nitrotetrazole, which is ANTz’s isomer. That makes us doubt the QSPR model of predicting impact sensitivity for tetrazole derivatives. Although we cannot precisely predict its impact sensitivity for the lack of suitable theoretical methods and incomplete database, ANTz is expected to be a good candidate as energetic material from the perspective of energy and density. The pyrolysis pathways of ANTz were also systematically analyzed, which demonstrated that ANTz is prone to decompose by direct ring rupture from a reaction kinetic perspective. And its preferable final products are HNO2, N2 and CN3H.

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