立方烷
键离解能
动能
密度泛函理论
计算化学
离解(化学)
化学
材料科学
晶体结构
物理化学
结晶学
物理
量子力学
作者
Sohan Lal,Argha Bhattacharjee,Arindrajit Chowdhury,Neeraj Kumbhakarna,Irishi N. N. Namboothiri
标识
DOI:10.1002/asia.202200489
摘要
Novel 1,4-disubstituted cubane derivatives have been designed and selected ones have been successfully synthesized and characterized by various analytical and spectroscopic techniques, including single-crystal X-ray analysis. A detailed computational study at B3LYP/6-311++G(d,p) level of theory revealed that all newly designed 1,4-disubstituted cubane derivatives possess higher densities, higher density-specific impulse and superior ballistic properties when compared to conventional fuels, for example, RP-1. These compounds also exhibit acceptable kinetic and thermodynamic stabilities which were evaluated in terms of their HOMO-LUMO energy gap and bond dissociation energies, respectively, and are superior to TEX and many other compounds containing explosophoric groups. These results provide novel insights into the possible application of cubane-based energetic materials.
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