Derivatives of 3,6-Bis(3-aminofurazan-4-ylamino)-1,2,4,5-tetrazine: Excellent Energetic Properties with Lower Sensitivities
Source abstract
Abstract
To find a balance between energy and safety, a series of compounds based on azo-, azoxy-, 1,4,2,5-dioxadiazene-, and 3,6-diamino-1,2,4,5-tetrazine-bridged bis(aminofurazan) were designed and synthesized. These compounds were analyzed by nitro group charges (Qnitro) and bond dissociation energy (BDE) calculations, which are related to sensitivity and stability. Based on the calculated results, derivatives of 3,6-bis(3-aminofurazan-4-ylamino)-1,2,4,5-tetrazine have the largest values for −Qnitro and BDE of all of the bis(aminofurazan) compounds. This shows that compounds based on 3,6-bis(3-aminofurazan-4-ylamino)-1,2,4,5-tetrazine have the lowest sensitivities and best stabilities, which has been substantiated by experiments. Additionally, their explosive properties remain essentially competitive with compounds based on azo-, azoxy-, and 1,4,2,5-dioxadiazene-bridged bis(aminofurazan). Hirshfeld surface calculations were also performed to better understand the relationship between the molecular structure and stability/sensitivity. This work highlights the value of 3,6-diamino-1,2,4,5-tetrazine as a linker to achieve good balance between safety and energy.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Energetic Materials and Combustion · Combustion and Detonation Processes · Chemical Reaction Mechanisms
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry, University of Idaho, Moscow, Idaho 83844-2343, United States
School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
Naval Research Laboratory, 4555 Overlook Avenue, Washington, District of Columbia 20375, United States
Funding
Office of Naval Research · Defense Threat Reduction Agency · National Natural Science Foundation of China · Science Challenge Project
References (67)
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