The detailed analysis of quantum chemical study that was performed using several computational methods, including B3LYP/6-31G(d,p) theoretical level, for series of explosive compounds designed based on the Keto-RDX (A) structure is discussed. The heat of formation (HOFs) of the keto RDX compounds were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the keto RDX derivatives have high positive HOF values, high detonation properties and meet the basic stability requirement. Additionally, a feasible synthetic route of the high energy density compound (HEDC) is also proposed via retrosynthetic analysis.
Keto RDX, DFT, Heats of formation, Detonation properties, Bond dissociation energy