Wu Jinting, Xu Jin, Li Hongbo, Zhang Jianguo
School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, China.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, China.
J Mol Model. 2021 Jan 7;27(2):24. doi: 10.1007/s00894-020-04636-6.
A series of novel bis-triazole compounds was designed by combining high-energy functionalities (nitro and nitramino groups) as substituents with each triazole and incorporating of varying linkages into the bis-triazoles. Then, their heats of formation (HOFs), energetic properties, HOMO-LUMO, electrostatic potential, and impact sensitivity were studied theoretically to facilitate further developments. In general, all the designed compounds possess much higher HOFs than RDX, -CH-CH-, -N=N-, or -NH-NH- linkages contribute to increase the HOFs, while incorporation of the bridge group -O-CH-CH-O- shows negative effect on HOFs. Detonation properties of most of the designed compounds can be comparable with or even better than ones of RDX, suggesting that designing the bridged bis-triazoles-based derivatives with energy-rich substituents is an efficient method to obtain potential energetic compounds. Considering the detonation performance and impact sensitivity, -NH-(I), -N=N- (V), and -NH-NH- (VI) are favorable bridged groups between energetic moieties for designing efficient energetic materials (EMs).
通过将高能官能团（硝基和硝氨基）作为取代基与每个三唑相结合，并在双三唑中引入不同的连接基团，设计了一系列新型双三唑化合物。然后，从理论上研究了它们的生成热（HOF）、能量性质、HOMO-LUMO、静电势和撞击感度，以促进进一步的发展。一般来说，所有设计的化合物都具有比RDX高得多的生成热，-CH-CH-、-N=N-或-NH-NH-连接基团有助于提高生成热，而桥连基团-O-CH-CH-O-的引入对生成热有负面影响。大多数设计化合物的爆轰性能与RDX相当，甚至更好，这表明设计具有富能取代基的桥连双三唑基衍生物是获得潜在含能化合物的有效方法。考虑到爆轰性能和撞击感度，-NH-（I）、-N=N-（V）和-NH-NH-（VI）是用于设计高效含能材料（EM）的高能部分之间有利的桥连基团。
