The heat of formation (HOF), detonation performance, electronic properties, thermal stability, impact energy and explosive power of a series of highly functionalized 2,3-diaza-1,3-butadienes were studied using density functional theory. HOF values of all the designed compounds were positive. Among the 100 compounds, more than 50 % exhibited a density equal to or greater than 1.9 g cm-3. There was close agreement in the calculated value of density, detonation performance and impact energy of traditional explosive RDX, HMX and CL-20 with the experimental value. The predicted values of detonation velocity and pressure indicated that about 45 compounds possessed values higher than that of 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX), among which 20 compounds had higher impact energy than HMX. Five compounds were identified as potential front-runners with superior detonation performance greater than CL-20, together with impact energy higher than HMX. Thus compounds with improved properties were designed by the adoption of strategies that involved the incorporation of diverse explosophores and nitrogen atoms in the ring and the framework. Our study proves that this work holds immense potential in the development of high-energetic density materials with promising properties.
Keywords: DFT; Detonation performance; Heterocyclic compounds; High energy density materials; Impact sensitivity; Oxygen balance.
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