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Nitro-Substituted Bishomocubanes: Synthesis, Characterization, and Application as Energetic Materials

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Title Nitro-Substituted Bishomocubanes: Synthesis, Characterization, and Application as Energetic Materials
 
Creator LAL, S
RAJKUMAR, S
TARE, A
RESHMI, S
CHOWDHURY, A
NAMBOOTHIRI, INN
 
Subject cage compounds
energetic materials
fuels
nitro compounds
thermogravimetric analysis
DENSITY-FUNCTIONAL THEORY
THEORY B3LYP METHOD
THERMODYNAMIC PROPERTIES
DETONATION PROPERTIES
C8H8 HYDROCARBONS
THERMAL-BEHAVIOR
MEDIUM RINGS
CHEMISTRY
CUBANE
PYROLYSIS
 
Description Several high-energy-density strained polycyclic compounds nitromethyl-l,3-bishomocubane (NMBHC), nitromethylene-1,3-bishomocubane (NMyBHC), and bis(nitromethyl)-1,3-bishomocubane (DNTMBHC), which were synthesized for the first time from bishomocubanone, hold potential for application as standalone fuels in liquid bipropellant systems or as additives in liquid and solid propellant formulations. DFT analysis at the B3LYP/6-31G(d) level of theory was employed to optimize the geometries of the compounds and to determine their densities, heats of formation, and various thermodynamic properties. The density specific impulse, determined by using equilibrium thermodynamics, demonstrated an improvement of 75s for NMBHC and NMyBHC over standard hydrocarbons. The specific impulse with ammonium perchlorate showed an improvement of 25-30s over hydroxy-terminated polybutadiene. Thermogravimetric analysis revealed that NMBHC, NMyBHC, and DNTMBHC evaporated readily with activation energies of 58.8, 69.2, and 74.5kJmol(-1), respectively.
 
Publisher WILEY-V C H VERLAG GMBH
 
Date 2014-12-28T15:10:55Z
2014-12-28T15:10:55Z
2014
 
Type Article
 
Identifier CHEMISTRY-AN ASIAN JOURNAL, 9(12)3533-3541
1861-4728
1861-471X
http://dx.doi.org/10.1002/asia.201402607
http://dspace.library.iitb.ac.in/jspui/handle/100/16838
 
Language English