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1 Central European Journal of Energetic Materials

1 2005

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w słowach kluczowych: 2,6-bis(2,4,6-trinitrophenylamino)-3,5-dinitropyridine

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Study on Primary Step of Initiation Mechanisms of Two Polynitro Arenes

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Zeman S. , Shu Y. , Wang X.

tom Vol. 2, nr 4

47-54

Each one of the 2,6-bis(2,4,6-trinitrophenylamino)-3,5-dinitropyridine (PYX) and 2,4,6-tris(3-methyl-2,4,6-trinitrophenylamino)-1 ,3,5-triazine (TMPM) molecules contains two potential centres of primary fission in its initiation. This fission should be accomplished by migration of the y-hydrogen atom to the oxygen atom of the ortho-nitro group ("trinitrotoluene mechanism"). The morę probable pathways of initiation of the named molecules are estimated from considerations involving the several relationships: (1) between impact sensitivity and the 13C NMR chemical shifts of some polynitro arenas; (2) between Mulliken charges on nitrogen atoms of the primarily reacting nitro group and onsets of thermal decompositions from differential thermal analyses of the said compounds; and, (3) with computations obtained using the DFT-B3LYP/3-21g methods in the GAUSSIAN 98/03 program.