T-jump/FT-IR spectroscopy was used to study the rapid thermal decomposition activity of [Pb2（TNR）2（CHZ）2（H2O）2]·4H2O and Cd（CHZ）2（TNR）（H2O） under 0.1 MPa Ar atmosphere. The results show that the main gaseous products of [Pb2（TNR）2（CHZ）2（H2O）2]·4H2O are NH3, H2O and HONO, while CO and NO are the major gaseous products of flash pyrolysis of Cd（CHZ）2（TNR）（H2O）. Thus Cd（CHZ）2（TNR）（H2O） is not an eco-friendly and chemically compatible primary explosive. Both compounds liberate volatile metal carbonate, oxide and isocyanate compounds. The combustion temperature and products of the two compounds were calculated by Real code. The results of theoretical calculation show that the combustion temperature of [Pb2（TNR）2（CHZ）2（H2O）2].4H2O is higher than that of Cd（CHZ）2（TNR）（H2O）, there is no HNCO in the combus- tion products and the amount of NO is less than the experiment result from T-jump/FTIR.
A novel energetic compound 3-（3,5-dimethylpyrazol-1-yl）-6-semicarbazide-1,2,4,5-tetrazine（DSTZ） was prepared and characterized by elemental analysis and Fourier transform infrared（FTIR） spectroscopy.The crystal structure was determined by X-ray single crystal diffraction technology.The crystal belongs to the monoclinic system with a P2 1 /c space group,a=0.9942（7） nm,b=0.5067（3） nm,c=1.1830（8） nm,β=109.616°,Z=2 and D c =1.475 g/cm 3.With extensive hydrogen bonds,the molecules were linked together to form a three-dimensional herringbone-like pattern.Thermal analysis of the compound was carried out via differential scanning calorimetry（DSC） and thermogravimetric-derivative thermogravimetry（TG-DTG）.Under a nitrogen atmosphere at a heating rate of 10 K/min,DSTZ decomposed directly in a range of 493―513 K.Only one intense exothermic process was observed and the decomposition products were all gaseous products.Conventional sensitivity properties were determined,showing that the title complex was insensitive to friction,impact and flame.
A novel 3-dimensional potassium supermolecular compound [K（HDNR）（H2DNR）（H20）], （H2DNR 2,4-dinitro resorcinol） was synthesized and characterized by elemental analysis and FT-IR spectroscopy. The crystal structure investigated by X-ray single crystal diffraction shows that [K（HDNR）（HzDNR）（H20）],, crystallizes with a monoclinic unit cell in the space group P2（1）/c with unit cell dimensions of a= 17.648（5） A, b= 12.527（3） A, c= 7.735（2） A, β=94.33（2）°, V= 1705.00（73） A3, Z=4. The structure was refined to the final R=0.0670 and wR= 0.0722 for 2022 observed reflections with 1〉2σ（/）. In the compound, potassium cation is assembled into one-dimensional chains along c-axis through oxygen atoms from water molecules, and the chains were connected by the bridged HDNR- anions to form a two-dimensional net structure. The two-dimensional nets constructed a three-dimensional supramolecular architecture via intermolecular hydrogen bonds and N--O…π interaction. Density functional theory （DFT） B3LYP was employed to optimize the structure and calculate energies for three tautomers of HDNR univalent anion. Three stable tautomers were located. It was found that the structure （I） with O（1） losing hydrogen atom is more stable than the structure （II） also with O（1） losing hydrogen atom and the structure （III） with O（4） losing hydrogen atom.
The coordination compound of [Sr(CHZ)(TNR)(H2O)(OH)]2·2H2O (TNR: 2,4,6-trinitroesorcinol, CHZ: carbohydrazide) was prepared by reacting CHZ solution and strontium styphnate solution (obtained through the reaction of strontium carbonate and styphnic acid). The molecular structure was characterized by using X-ray diffraction analysis, element analysis and FTIR analysis. The crystal belongs to triclinic with space group P1. The unit cell parameters were as follows: a=0.725 2(2) nm, b=1.021 2(2) nm, c=1.144 0(2) nm, α=69.50(3)°, β=78.82(3)°, γ=84.64(3)° and Z=2. The thermal decomposition of the compound is studied using differential scanning calorimetry (DSC) and thermogravimetry thermogravimetry-derivative (TG-DTG) techniques. CCDC: 269310.
A dinuclear complex Cd2（dnba）4（pyridine）4 （dnba = 3,5-dinitrobenzoate） has been synthesized by hydrothermal method and characterized by X-ray single-crystal diffraction, elemental analysis, FT-IR spectroscopy, DSC and TG-DTG techniques. The complex with empirical formula C48H32Cd2NI2024 （Mr = 692.83） crystallizes in monoclinic, space group P21/n with a - 12.0344（14）, b = 10.5752（13）, c = 21.578（3） A, β = 104.150（2）°, V = 2662.8（6） A^3, Z = 2, D, = 1.728 g/cm^3,μ（MoKa） = 0.897 mm^-1, F（000） = 1384, S = 1.016 and （△/σ）max = 0.001. R = 0.0638 and wR = 0.0737 for all data; the final R = 0.0337 and wR = 0.0644. In this complex, four carboxylates are bidentate-or chelate-coordinated with the Cd（Ⅱ） centers to give the dinuclear structure. The other coordination positions of Cd（Ⅱ） are occupied by the lone pair electrons from N of four pyridines. Thermal analyses DSC and TG-DTG have been used to determine the thermal decomposition mechanism of the title complex.
GUO Jin-Yu ZHANG Tong-Lai ZHANG Jian-Guo LIU Yan-Hong QIAO Xiao-Jing YANG Li
