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How Energetic are cyclo ‐Pentazolates?
Author(s) -
Christe Karl O.,
Dixon David A.,
Vasiliu Monica,
Haiges Ralf,
Hu Bingcheng
Publication year - 2019
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201800351
Subject(s) - propellant , explosive material , standard enthalpy change of formation , energetic material , standard enthalpy of formation , enthalpy , lattice energy , chemistry , range (aeronautics) , thermodynamics , materials science , organic chemistry , physics , crystal structure , composite material
The enthalpies of formation of the cyclo ‐pentazolates and azides of N 2 H 5 + , NH 3 OH + , NH 4 + , C(NH 2 ) 3 + , and N(CH 3 ) 4 + were calculated with the G3MP2 method and together with the experimental densities used to predict with the Cheetah program the performances of these salts as explosives and propellants. As explosives, the cyclo ‐N 5 − ( c ‐N 5 − ) salts outperform the corresponding azides by a significant amount but as rocket propellants, their performance is slightly inferior. Although the c ‐N 5 − salts are potential building blocks for future energetic materials, their predicted performances are not revolutionary, fall within the range of CHNO compounds, and do not approach those expected for polynitrogen cations or neutral polynitrogens. Our lattice energy calculations also indicate that the previously reported experimental value of 114.28±0.84 kJ mol −1 for the enthalpy of formation of solid NH 4 N 3 may need revision.