764-05-6Relevant articles and documents
Kinetics and mechanism of the CN + NCO → NCN + CO reaction studied by experiment and theory
Tzeng, Shiang-Yang,Chen, Po-Hsueh,Wang, Niann S.,Lee,Xu,Lin
, p. 6314 - 6325 (2009)
The rate coefficients for the CN + NCO → NCN + CO reaction have been measured by a laser-photolysis/ laser-induced fluorescence technique in the temperature range of 254-353 K and the He pressures of 123-566 Torr. The CN radical was produced from the photolysis of BrCN at 193 nm, and the NCO radical from the CN + O2 reaction. The NCN radical was monitored by laser-induced fluorescence with a dye laser at 329.01 nm. The rate constants derived from kinetic modeling, with a negative temperature dependence but no pressure effect, can be expressed by k = (2.15 ± 0.70) × 10 -11 exp[(155 ± 92)/T]cm3 molecule-1 s-1, where the quoted errors are two standard deviations. The reaction mechanism and rate constant have also been theoretically predicted for the temperature range of 200-3000 K at He pressures ranging from 10-4 Torr to 1000 atm based on dual channel Rice-Ramsperger-Kassel-Marcus (RRKM) calculations with the potential energy surface evaluated at the G2M and CCSD(T) levels. The rate constant calculated by variational RRKM theory agrees reasonably with experimental data.
Selective Synthesis and Characterization of the Highly Energetic Materials 1-Hydroxy-5H-tetrazole (CHN4O), its Anion 1-Oxido-5H-tetrazolate (CN4O?) and Bis(1-hydroxytetrazol-5-yl)triazene
Klap?tke, Thomas M.,Kofen, Moritz,Schmidt, Laszlo,Stierstorfer, J?rg,Wurzenberger, Maximilian H. H.
, p. 3001 - 3012 (2021)
For the first time, an adequate selective synthesis, circumventing the formation of 2-hydroxy-5H-tetrazole, of 1-hydroxy-5H-tetrazole (HTO), as well as the synthesis of bis(1-hydroxytetrazol-5-yl)triazene (H3T) are reported. Several salts thereof were synthesized and characterized which resulted in the formation of new primary and secondary explosives containing the 1-oxidotetrazolate unit. Molecular structures are characterized by single-crystal X-ray diffraction, 1H and 13C NMR, IR, and elemental analysis. Calculation of the detonation performance using the Explo5 code confirmed the energetic properties of 1-hydroxy-5H-tetrazole. The detonation properties can be adjusted to the requirements for those of a secondary explosive by forming the hydroxylammonium (6) or hydrazinium (7) salts, or to meet the requirements of a primary explosive by forming the silver salt 4, which shows a fast DDT on contact with a flame. The sensitivities of all compounds towards external stimuli such as impact, friction, and electrostatic discharge were measured.
Dissociation of cyanogen azide: An alternative route to synthesis of carbon nitride
Benard,Linnen,Harker, Alan,Michels,Addison,Ondercin
, p. 6010 - 6019 (1998)
Solid films composed principally of carbon and nitrogen were grown on a variety of substrates at ambient temperature in a flow-tube reactor by upstream mixing of cyanogen azide, cyanogen, or cyanogen halides with active nitrogen obtained from an electrical discharge. Ab initio calculations and dependence of deposition rates on both choice of donor and N atom production suggests that NCN radicals are a critical growth species. The films obtained are electrically insulating with a refractive index of 2.3 at visible wavelength and are optically transparent from 550 nm out to at least 14 ??m with the exception of two broad absorption bands centered at 1550 and 3250 cm-1, the latter band growing in upon exposure of the film to atmospheric moisture. Film analysis by X-ray photoelectron spectroscopy revealed comparable concentrations of both carbon-to-nitrogen bonds (with approximate C3N4 stoichiometry) and diamond-like carbon-to-carbon bonds as well as minority bonding of carbon to impurities.
Thermal decomposition of NCN3 as a high-temperature NCN radical source: Singlet-triplet relaxation and absorption cross section of NCN( 3Σ)
Dammeier,Friedrichs
, p. 12963 - 12971 (2010)
The potential of the thermal decomposition of cyanogen azide (NCN 3) as a high-temperature cyanonitrene (NCN) source has been investigated in shock tube experiments. Electronic ground-state NCN( 3Σ) radicals have been detected by narrow-bandwidth laser absorption at overlapping transitions belonging to the Q1 branch of the vibronic 3Σ+-3Π subband of the vibrationally hot A3Πu(010)-X 3Σg-(010) system at ν = 30383.11 cm-1 (329.1302 nm). High-temperature absorption cross sections σ have been directly measured at total pressures of 0.2-2.5 bar, log[σ/(cm2 mol-1)] = 8.9-8.3 × 10-4 × T/K (±25%, 750 3Σ) formation is limited by a slow electronic relaxation of the initially formed excited NCN(1Δ) radical rather than thermal decomposition of NCN3. Measured temperature-dependent collision-induced intersystem crossing (CIISC) rate constants are best represented by kCIISC/(cm3 mol-1 s -1) = (1.3 ± 0.5) × 1011 exp[-(21 ± 4) kJ/mol/RT] (740 3 is an ideal precursor for NCN kinetic experiments behind shock waves.
3,4-Dinitro-1-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine (HANTP) and its salts: primary and secondary explosives
Fu, Wei,Zhao, Baojing,Zhang, Man,Li, Chuan,Gao, Huiqi,Zhang, Jun,Zhou, Zhiming
, p. 5044 - 5054 (2017/03/15)
The combination of superior energetic structural fragments is a feasible route to design new energetic materials. In this work, selected metal and nitrogen-rich salts based on 3,4-dinitro-1-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine (HANTP) are prepared and characterized by 1H/13C NMR, IR spectroscopy, and elemental analysis. The crystal structures of neutral HANTP (2), and its potassium (4), sodium (5), ammonium (6), and guanidinium (9) salts are determined by single-crystal X-ray diffraction, and their properties (density, thermal stability, and sensitivity towards impact and friction) are investigated. The detonation properties are evaluated by the EXPLO5 (v6.01) program using the measured density and calculated heat of formation (Gaussian 03). All compounds exhibit thermal stabilities with decomposition temperatures ranging from 171 to 270 °C, high densities (1.61-2.92 g cm?3), and high positive heats of formation (630.4-1275.2 kJ mol?1). The inorganic salts (4 and 5) assume particular structures (two-dimensional and one-dimensional metal-organic frameworks, respectively). Suitable impact and friction sensitivities and being free of toxic metals place these compounds within the green primary explosives group and several of the new organic salts exhibit detonation and other properties that compete with, or exceed the performance of those of HMX.
Asymmetric: N, N ′-ethylene-bridged azole-based compounds: Two way control of the energetic properties of compounds
Kumar, Dheeraj,Mitchell, Lauren A.,Parrish, Damon A.,Shreeve, Jean'Ne M.
, p. 9931 - 9940 (2016/07/06)
Reactions of various energetic pyrazole, triazole and tetrazole salts with 1-(2-bromoethyl)-5-aminotetrazole, in the presence of a phase transfer catalyst, resulted in new asymmetric N,N′-ethylene-bridged azole-based energetic compounds having diversified functionalities and properties. The availability of the aminotetrazole moiety for conversion to nitroimino(tetrazole) provides a route for further modifying energetic properties. All the compounds were thoroughly characterized by IR, NMR [1H, 13C{1H}, 15N], elemental analyses, and differential scanning calorimetry (DSC). Some were also further characterized using single-crystal X-ray diffraction studies. Impact and friction sensitivities were measured and heats of formation and detonation performances were calculated. Results show that combination of different energetic heterocycles broadens options for the design of desirable energetic compounds.
