Table 2.

Detailed initial reaction pathways in the decomposition of the three models at different temperatures. The cyan, white, blue and red spheres stand for C, H, N, and O atoms, respectively.

Path No.	Type	Reactant	Product
Path 1	Intramolecular H transfer
Path 2	Intramolecular H transfer
Path 3	Intermolecular H transfer
Path 4	Intermolecular H transfer
Path 5	Small moleculeformation (OH)
Path 6	Small moleculeFormation (NH2)
Path 7	Small moleculeformation (NO2)
Path 8	Small moleculeformation (NH2)
Path 9	Small moleculeformation (H)
Path 10	Small moleculeformation (H)
Path 11	Small moleculeformation (H2O)
Path 12	Ring breakage (C-N)
Path 13	Ring breakage (C-N)
Path 14	Ring breakage (C-N)
Path 15	Ring breakage (C-N)
Path 16	Rearrangement of –NO2
Path 17	Bimolecular polymerization