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 (−ONO₂) 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 PN₃ 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.

中文翻译：

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树突状多硝基能量基元：通过理论和实验方法的发展和理化行为的探索。

考虑到高能材料的基本和最理想的特性，一系列基于1,2,3-三唑的杂环高能基序与硝酸根（-ONO ₂通过微波辅助的环境友好的合成方法合成了具有良好收率的官能团。通过热重分析（TGA），差示扫描量热法（DSC）分析和傅立叶变换红外光谱结合TGA–DSC分析了热稳定性和析出的气体对结构特征化的高能基元分解的影响。通过使用密度泛函理论计算形成焓和密度焓，探索了这些图案的爆炸性，并使用EXPLO5_V6.03探索了爆炸性能（爆炸压力和速度）。与三硝基甲苯（-74％）相比，所有这些化合物均具有更好的氧平衡（-36至-52％）。发现大多数硝酸酯衍生物表现出较低的冲击敏感性，高密度，就其能量特性而言，PN ₃被认为是优异的候选者。因此，实验和理论结果强烈反映出，开发具有绿色炸药特性的树枝状高能材料的当前方法可能是设计和合成具有所需特性的绿色炸药的潜在途径。