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Updated: Jan 23, 2026

Author Spotlight: Functionalizing Metal-Organic Frameworks: Advancements, Challenges, and the Power of Post-Synthetic Ligand Exchange
Published on: June 23, 2023
Challenging the Limits of Nitro Groups Associated with a Tetrazole Ring
Qiong Yu1, Gregory H Imler2, Damon A Parrish2
1Department of Chemistry , University of Idaho , Moscow , Idaho 83844-2343 , United States.
Abstract:
To challenge the limits of nitro groups associated with a tetrazole ring, the polynitrotetrazoles, 2,5-bis(dinitromethyl)-2 H-tetrazole, and 2-(dinitromethyl)-5-(trinitromethyl)-2 H-tetrazole as well as their salts, were designed, synthesized, and characterized. The neutral compounds were also studied by natural bonding orbital (NBO) and Hirshfeld surface calculations. The heats of formation were calculated with Gaussian 03 and combined with experimentally determined densities in order to obtain the detonation properties of the energetic materials with the EXPLO5 program. They exhibit high densities, good oxygen balances, positive heats of formation, and excellent detonation properties.
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