首页|To a better understanding of silver and mercury fulminates thermochemistry
To a better understanding of silver and mercury fulminates thermochemistry
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NSTL
Elsevier
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 " U-POT 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 (I-s) 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 I-s 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.
NSTL
Elsevier
