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How Energetic are cyclo ‐Pentazolates?

Journal Article · · Propellants, Explosives, Pyrotechnics
 [1];  [2];  [2];  [1];  [3]
  1. Loker Hydrocarbon Research Institute University of Southern California Los Angeles, CA 0089-1661 USA
  2. Department of Chemistry The University of Alabama Tuscaloosa, AL 35487 USA
  3. School of Chemical Engineering Nanjing University of Science and Technology Nanjing, Jiangsu 210094 China
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Abstract

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.

Sponsoring Organization:
USDOE
OSTI ID:
1491227
Journal Information:
Propellants, Explosives, Pyrotechnics, Journal Name: Propellants, Explosives, Pyrotechnics Journal Issue: 3 Vol. 44; ISSN 0721-3115
Publisher:
Wiley Blackwell (John Wiley & Sons)Copyright Statement
Country of Publication:
Germany
Language:
English

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