Dendritic Polynitrato Energetic Motifs: Development and Exploration of Physicochemical Behavior through Theoretical and Experimental Approach

Abstract

Considering the fundamental and most desirable characteristics of energetic materials, a series of 1,2,3-triazole-based heterocyclic energetic motifs nicely tuned with nitrato (−ONO 2 ) functionality were synthesized by a microwave-assisted environmental friendly synthetic approach with good yields. Thermal stability and the nature of evolved gases on decomposition of structurally characterized energetic motifs were analyzed by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) analysis and Fourier transform infrared coupled with TGA–DSC. The explosiveness of these motifs was explored by calculation of enthalpy of formation and density employing density functional theory, and the detonation performances (detonation pressure and velocity) were explored using EXPLO5_V6.03. All of these compounds were calculated to have better oxygen balance (−36 to −52%) as compared to that of trinitrotoluene (−74%). Most of the nitrate ester derivatives were found to exhibit low impact sensitivities, high densities, good thermal stabilities, and promising detonation properties, and PN 3 was observed to be a superior candidate in terms of its energetic characteristics. Hence, the experimental and theoretical outcomes strongly reflect that the present approach of developing dendritic high energetic materials bearing green explosive characteristics might be a potential pathway for designing and synthesizing green explosives with desired characteristics.

A Family of Energetic Materials Based on 1,2,4-Oxadiazole and 1,2,5-Oxadiazole Backbones With Low Insensitivity and Good Detonation Performance

“…Nitrate ester group (-ONO 2 ) is a classical energetic group that can improve the oxygen balance and the density of the target compound (Gaur et al, 2017;Stark et al, 2019). Some nitrate ester-based compounds, such as pentaerythritol tetranitrate (PETN) (Klapötke et al, 2007;Li et al, 2012;Srinivas and Ghule, 2016) and nitroglycerin (NG) (Chavez et al, 2008;Davis, 2016), are the most widely used energetic ingredients in civilian and military fields (Politzer and Murray, 2003;Agrawal and Hodgson, 2006;Agrawal, 2010).…”

Engineering the Morphology and Particle Size of High Energetic Compounds Using Drop-by-Drop and Drop-to-Drop Solvent–Antisolvent Interaction Methods

“…The physical and chemical properties of explosive compounds affect their sensitivity toward external stimuli. 1,2 Accordingly, there are two fundamental ways to reduce the sensitivity of explosives. First, new HEC molecules having lower sensitivity could be designed and synthesized with the help of molecular modeling.…”

A Short Review of Nitric Esters and Their Role in Energetic Materials

“… 18 Another class of materials recently disclosed were energetic 1,2,3-triazole nitric ester materials, synthesized using click chemistry between azidoethanol and propargyl alcohol or 1,4-butynediol, followed by nitration to give 17 and 18 . 25 With a low decomposition temperature of 120 °C, 17 is likely not to find application as a propellant plasticizer material. The fully substituted nature of 18 evidently increased the decomposition temperature significantly, and this material therefore has the potential to find use in propellant formulations.…”