To a better understanding of silver and mercury fulminates thermochemistry

[Display omitted] •The lattice energies for Hg and Ag fulminates were calculated.•The respective specific impulse were calculated, by using absolute chemical hardness.•A series of relationship between thermochemical data were established. In the present work are calculated, for the first time, the lattice energies (kJmol−1) for mercury and silver fulminates (by using the Glasser-Jenkins equations): Hg(CNO)2 = 1399.1, Ag(CNO), orthorhombic = 389.5 and Ag(CNO), rhombohedral = 305.1 (assuming the following charges: Hg: +2, Ag: +1 and CNO: −1). By using SE-PM6 molecular modelling, the “real” charges were calculated, and the “corrected” UPOT values (kJmol−1) are: Hg(CNO)2 = 777.0, Ag(CNO), orthorhombic = 107.2 and Ag(CNO), rhombohedral = 83.97. By using absolute chemical hardness values, the specific impulse (Is) values are 217.05 s and 178.41 s, for Hg(CNO)2 and Ag(CNO), respectively. The following empirical equation was derived: D = 10 Is n (where D is the detonation velocity (ms−1, Is is the specific impulse and n is the number of CNO– per formulae). The gas phase explosion enthalpies (kJmol−1) are: Hg(CNO)2 = -420.6 and Ag(CNO) = -164.4. The sublimation enthalpy for mercury fulminate was calculated as 51.9 kJmol−1. Others relationship between thermochemical data to mercury and silver fulminates were also established.