Design of New Bridge-Ring Energetic Compounds Obtained by Diels–Alder Reactions of Tetranitroethylene Dienophile

摘要: The density functional theory method was employed to calculate three-dimensional structures for a series of novel explosophores. design new molecules (DA1–DA12) based on the bridge-ring that could be formed via Diels–Alder (DA) reaction selected nitrogen-rich dienes and tetranitroethylene dienophile. feasibility proposed DA reactions predicted basis molecular orbital theory. strong interactions between HOMO dienes, with electron-donating groups (Diene2, Diene6, Diene8), LUMO dienophile suggested thermodynamically favorable formation desired products. In addition explored compounds, their physicochemical energetic properties were also calculated in detail. Due compact structures, have highly positive heats (up 1124.90 kJ·mol–1) high densities 2.04 g·cm–3). Also, as result all-right r...