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Synthesis and pyrolysis studies of bis(nitratomethyl)-1,3-bishomocubane-A high-energy high-density liquid

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Title Synthesis and pyrolysis studies of bis(nitratomethyl)-1,3-bishomocubane-A high-energy high-density liquid
 
Creator RAJKUMAR, S
CHOUDHARI, RS
CHOWDHURY, A
NAMBOOTHIRI, INN
 
Subject Energetic fuel
Cage hydrocarbons
Thermal decomposition
TGA
FTIR spectroscopy
THEORY B3LYP METHOD
THERMODYNAMIC PROPERTIES
VIBRATIONAL-SPECTRA
FUNCTIONAL THEORY
THERMAL-DECOMPOSITION
DETONATION PROPERTIES
C8H8 HYDROCARBONS
NITRATE ESTERS
MEDIUM RINGS
CUBANE
 
Description The synthesis and thermal decomposition of the energetic material, bis(nitratomethyl)-1,3-bishomocubane (DNMBHC) were undertaken. The optimized structure of DNMBHC was obtained by ab initio methods and was utilized to calculate the heat of formation, heat of combustion and detonation properties. The slow thermal decomposition of DNMBHC was investigated by thermogravimetric analysis (TGA) at heating rates of 10 degrees C/min, while fast pyrolysis was investigated utilizing sub-milligram quantities at heating rates of 100 degrees C/s. The gaseous products from fast pyrolysis were detected by rapidscan FTIR spectroscopy to postulate probable decomposition pathways. The primary decomposition pathway was found to involve O-NO2 bond scissions to form NO2, subsequently leading to several secondary reactions. A secondary pathway involving detachment of the nitrate ester group from the ring to form MeONO2 was also predicted. The products involving the bishomocubane ring were found to be relegated to the condensed phase. (C) 2013 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2014-10-15T12:18:43Z
2014-10-15T12:18:43Z
2013
 
Type Article
 
Identifier THERMOCHIMICA ACTA, 56338-45
http://dx.doi.org/10.1016/j.tca.2013.03.044
http://dspace.library.iitb.ac.in/jspui/handle/100/14886
 
Language en