Abstract
In order to obtain a better understanding of the pyrolysis mechanism of urazole, molecular orbital (MO) calculations and evolved gas analysis were carried out. The MO calculations were performed using the density func- tional method (B3LYP) at the 6-311??G(d,p) levels by Gaussian 03. The geometrical structure of urazole and its tautomers were examined theoretically. Identification and real-time analysis of the gases evolved from urazole were carried out with thermogravimetry-infrared spectros- copy (TG-IR) and thermogravimetry-mass spectrometry (TG-MS). The evolved gases were identified as HNCO, N2, NH3 ,C O 2, and N2O at 400 C, but were different at other temperatures.
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