Nitrophenyl azides: A combined experimental and theoretical study

✍ Scribed by David Adam; Gerhard Holl; Thomas M. Klapötke

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 183 KB
• Volume: 10
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/(sici)1098-1071(1999)10:7<548::aid-hc6>3.0.co;2-z

✦ Synopsis

The thermal decomposition of three ni- (TNMA,3), were studied experimentally, and the reaction energies were calculated quantum-chemically [B3LYP/6-31G(d)//PM3/ ]. The compound that was most promising as a potential high energy density material (HEDM) was found to be 1,3-5-(NO 2 ) 3 -2,4,6-(N 3 ) 3 -C 6 (TNTA, 1), because the thermal decomposition led to gaseous products only (CO and N 2 ). The combustion of mixtures of with O 2 and 1 with NH 4 NO 3 was also studied and calculated. The solid mixture of 1 and NH 4 NO 3 in a 1:6 molar ratio was studied and discussed as a potential new HEDM.