Molecular Structure, Theoretical Calculation and Thermal Behavior of DAG(NTO)

A new compound, (NH 2 NH) 2 CNH 2 + C 2 N 4 O 3 H − [DAG(NTO)], was prepared by mixing the NaNTO·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, α =88.309(7)°, β =77.255(6)°, γ =86.520(7)°, V =4.349(3) nm 3 , Z =2, µ =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·mol −1 and 10 9.603 s −1 , respectively. The critical temperature of thermal explosion is 208.6 °C.