科研之友
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摘要
A new compound, (NH(2)NH)(2)CNH(2)(+)C(2)N(4)O(3)H(-) [DAG(NTO)], was prepared by mixing the NaNTO center dot H(2)O aqueous solution and diaminogaunidine hydrochloride aqueous solution. Single crystals suitable for X-ray measurement were obtained by recrystallization from water at room temperature. The crystal belongs to triclinic, space group P-1 with crystal parameters of a=0.6732(3) nm, b=0.6745(3) nm, c=0.9840(4) nm, a=88.309(7)degrees, beta=77.255(6)degrees, gamma= 86.520(7)degrees, V=4.349(3) nm(3), Z=2, mu=0.144 mm(-1), F(000)=228, and D(c)= 1.674 g/cm(3). The theoretical investigation on DAG(NTO) as a structural unit was carried out by B3LYP, MP2 and HF methods with 6-31+G(d) basis set. The apparent activation energy and pre-exponential constant of the exothermic decomposition reaction of DAG(NTO)(-) are 112.15 kJ center dot mol(-1) and 10(9.603) s(-1), respectively. The critical temperature of thermal explosion is 208.6 degrees C.
