High performance, acceptable thermostability, and low mechanical sensitivity are high-demand properties in the design of competitive materials. Nitrogen-rich compounds are an alternative source of green molecules. Two simple, efficient synthetic routes to a novel material, bis (3-(trinitromethyl)−1H-1,2,4-triazol-5-yl) methanone, 5, by using inexpensive starting compounds are described. Compound 5 has interesting chemical reactivity with water in the presence of organic solvents to form a gem diol of bis (3-(trinitromethyl)−1H-1,2,4-triazol-5-yl) methanediol, 5a. All new molecules are well characterized by advanced spectroscopic techniques. The structures of 5·Et₂O, 5a·3H₂O, and salt 6 are confirmed by single-crystal X-ray analysis. The densities of the solid powder compound 5, and the crystals of 5a·3H₂O were measured by a gas pycnometer. The theoretical densities and Explo5 calculations of solvent-free molecules, 5 and 5a, suggest that expanding the functionality of carbonyl-bridged compounds may be an alternative way to achieve high-performing materials.

高性能、可接受的热稳定性和低机械敏感性是竞争材料设计中的高要求特性。富氮化合物是绿色分子的替代来源。描述了通过使用廉价的起始化合物合成新材料双 (3-(三硝基甲基)-1H-1,2,4-三唑-5-基) 甲酮, 5 的两种简单、有效的合成路线。化合物5在有机溶剂存在下与水具有有趣的化学反应性，以形成双 (3-(三硝基甲基)-1H-1,2,4-三唑-5-基) 甲烷二醇的偕二醇, 5a。所有新分子都通过先进的光谱技术得到了很好的表征。的结构5·的Et ₂ O，5A· 3H₂ O 和盐6通过单晶 X 射线分析确认。通过气体比重瓶测量固体粉末化合物5的密度和5a· 3H ₂ O的晶体。无溶剂分子5和5a的理论密度和 Explo5 计算表明，扩展羰基桥连化合物的官能度可能是实现高性能材料的另一种方法。