Study on the Azido‐Tetrazolo Tautomerizations of 3,6‐Bis(azido)‐1,2,4,5‐tetrazine

The azido‐tetrazolo tautomerizations of 3,6‐diazido‐1,2,4,5‐tetrazine (DIAT) in different solvents were investigated with HPLC and ¹³C NMR spectroscopy. 6‐Amino‐tetrazolo[1,5‐b]‐1,2,4,5‐tetrazine (ATTZ) was irreversibly formed as the final product by azido‐cyclization following N₂ elimination from one of the azido substituents at room temperature in DMSO. The structure of ATTZ was characterized by X‐ray crystallography; differential scanning calorimetry (DSC), mass spectrometry, as well as IR and ¹H NMR and ¹³C NMR spectroscopy. The crystal density was found to be 1.272 g cm⁻³. DSC result suggested that ATTZ with the melting point of 84 °C strongly decomposes with explosion at 198 °C, which can be regarded as a primary explosive.     

Triazidotrinitro Benzene: 1,3,5‐(N3)3‐2,4,6‐(NO2)3C6

Triazidotrinitro benzene, 1,3,5‐(N₃)₃‐2,4,6‐(NO₂)₃C₆ ( 1 ) was synthesized by nitration of triazidodinitro benzene, 1,3,5‐(N₃)₃‐2,4‐(NO₂)₂C₆H with either a mixture of fuming nitric and concentrated sulfuric acid (HNO₃/H₂SO₄) or with N₂O₅. Crystals were obtained by the slow evaporation of an acetone/acetic acid mixture at room temperature over a period of 2 weeks and characterized by single crystal X‐ray diffraction: monoclinic, P 2₁/c (no. 14), a=0.54256(4), b=1.8552(1), c=1.2129(1) nm, β=94.91(1)°, V=1.2163(2) nm³, Z=4, ϱ=1.836 g⋅cm⁻³, R_all =0.069. Triazidotrinitro benzene has a remarkably high density (1.84 g⋅cm⁻³). The standard heat of formation of compound 1 was computed at B3LYP/6‐31G(d, p) level of theory to be ΔH°_f=765.8 kJ⋅mol⁻¹ which translates to 2278.0 kJ⋅kg⁻¹. The expected detonation properties of compound 1 were calculated using the semi‐empirical equations suggested by Kamlet and Jacobs: detonation pressure, P=18.4 GPa and detonation velocity, D=8100 m⋅s⁻¹.     

Synthesis,Crystal Structure,and Thermal Behavior of 3‐(4‐Aminofurazan‐3‐yl)‐4‐(4‐nitrofurazan‐3‐yl)furazan (ANTF)

The energetic material 3‐(4‐aminofurazan‐3‐yl)‐4‐(4‐nitrofurazan‐3‐yl)furazan (ANTF) with low melting‐point was synthesized by means of an improved oxidation reaction from 3,4‐bis(4′‐aminofurazano‐3′‐yl)furazan. The structure of ANTF was confirmed by ¹³C NMR spectroscopy, mass spectrometry, and the crystal structure was determined by X‐ray diffraction. ANTF crystallized in monoclinic system P2₁/c, with a crystal density of 1.785 g cm⁻³ and crystal parameters a=6.6226(9) Å, b=26.294(2) Å, c=6.5394(8) Å, β=119.545(17)°, V=0.9907(2) nm³, Z=4, μ=0.157 mm⁻¹, F(000)=536. The thermal stability and non‐isothermal kinetics of ANTF were studied by differential scanning calorimetry (DSC) with heating rates of 2.5, 5, 10, and 20 K min⁻¹. The apparent activation energy (E_a) of ANTF calculated by Kissinger's equation and Ozawa's equation were 115.9 kJ mol⁻¹ and 112.6 kJ mol⁻¹, respectively, with the pre‐exponential factor lnA=21.7 s⁻¹. ANTF is a potential candidate for the melt‐cast explosive with good thermal stability and detonation performance.     

Synthesis,Crystal Structure,and Thermal Behaviors of 3‐Nitro‐1,5‐bis(4,4′‐dimethylazide)‐1,2,3‐triazolyl‐3‐azapentane (NDTAP)

The energetic material, 3‐nitro‐1,5‐bis(4,4′‐dimethyl azide)‐1,2,3‐triazolyl‐3‐azapentane (NDTAP), was firstly synthesized by means of Click Chemistry using 1,5‐diazido‐3‐nitrazapentane as main material. The structure of NDTAP was confirmed by IR, ¹H NMR, and ¹³C NMR spectroscopy; mass spectrometry, and elemental analysis. The crystal structure of NDTAP was determined by X‐ray diffraction. It belongs to monoclinic system, space group C2/c with crystal parameters a=1.7285(8) nm, b=0.6061(3) nm, c=1.6712(8) nm, β=104.846(8)°, V=1.6924(13) nm³, Z=8, μ=0.109 mm⁻¹, F(000)=752, and D_c=1.422 g cm⁻³. The thermal behavior and non‐isothermal decomposition kinetics of NDTAP were studied with DSC and TG‐DTG methods. The self‐accelerating decomposition temperature and critical temperature of thermal explosion are 195.5 and 208.2 °C, respectively. NDTAP presents good thermal stability and is insensitive.     

Preparation and Molecular Structure of {[Ca(CHZ)2(H2O)](NTO)2⋅3.5H2O}n

The title compound {[Ca(CHZ)₂(H₂O)](NTO)₂⋅3.5H₂O}_n was synthesized by using an aqueous solution of calcium 3‐nitro‐1,2,4‐triazol‐5‐onate and carbohydrazide (CHZ, NH₂NHCONHNH₂). Its molecular structure was determined by X‐ray diffraction and its crystals have monoclinic form, with space group C2/c, where a=2.4483(4) nm, b=1.2581(2) nm, c =1.6269(3) nm, β=121.168(12)°, V=4.2879(13) nm³, Z=8, d_c=1.727 g⋅cm⁻³, μ (Mo K_α)=3.9 cm⁻¹, M=557.47, F(000)=2312. The coordination polyhedron is a tricapped trigonal prism in a tetradecahedron with a coordination number of nine. The whole molecule has many long chains formed through the carbohydrazide bridges, and every long chain is unlimited along the c axis. The long chains are linked by hydrogen bonds to form the crystal structure.     

Thermal Behavior and Specific Heat Capacity of 1‐t‐Butyl‐3,3‐dinitroazetidinium Perchlorate

1‐t‐Butyl‐3,3‐dinitroazetidinium perchlorate (TDNAZ ⋅ HClO₄) was synthesized, DSC and TG/DTG methods were used to study the thermal behavior of TDNAZ⋅HClO₄ under a non–isothermal condition. The intense exothermic decomposition process of DSC curves were analyzed to obtain its kinetic parameters. Continuous specific heat capacity (C _p) mode of micro–calorimeter was used to determine its C _p, its specific molar heat capacity (C _{p ,m}) was 365.70 J mol⁻¹ K⁻¹ at 298.15 K. The self‐accelerating decomposition temperature (T _SADT), thermal ignition temperature (T _TIT), and critical temperature of thermal explosion (T _b) were obtained to evaluate its thermal stability and safety. The above results of TDNAZ ⋅ HClO₄ were compared with those of 3,3‐dinitroazetidinium perchlorate (DNAZ ⋅ HClO₄), and the effect of tert‐butyl group on them was discussed.     

Synthesis,Thermal Decomposition,and Properties of [Mn(CHZ)3][C(NO2)3]2

A new coordination compound, [Mn(CHZ)₃][C(NO₂)₃]₂, was synthesized and characterized by elemental analysis, IR and UV spectra, and its crystal structure was determined by X‐ray single crystal diffraction. The crystal belongs to the triclinic system and space group with a=0.88737(18) nm, b=1.1804(2) nm, c=1.1936(2) nm, β=83.73(3)°, V=1.1121(4) nm³, Z=2, D_c=1.867 g cm⁻³. Every Mn(II) ion is six‐coordinated to three CHZ molecules through three carbonyl oxygen atoms and three terminal nitrogen atoms to form a distorted octahedral structure. Mn(II) ions, carbohydrazide ligand molecules, and trinitromethanide anions are jointed to a complicated three‐dimensional netted structure through coordination bonds, electrostatic forces, and extensive hydrogen bonds. The thermal decomposition character and mechanism was studied by DSC, TG‐DTG, and FTIR techniques. The non‐isothermal kinetics has also been studied on the exothermic decomposition by using Kissinger's method and Ozawa–Doyle's method. In addition, the impact, friction, and flame sensitivity data were determined. All properties data observed show that the title complex has high energy, good thermal stability, and moderately friction sensitivity.     

Synthesis and Characterization of 1,5‐Dinitro‐2,6‐bis(trinitromethyl)‐3a,4a,7a,8a‐tetrahydro‐[1,4]dioxino[2,3‐d:5,6‐d′]diimidazole (DNTNDI)

The polynitro imidazole derivative 1,5‐dinitro‐2,6‐bis(trinitromethyl)‐3a,4a,7a,8a‐tetrahydro‐[1,4]dioxino[2,3‐d:5,6‐d′]diimidazole (DNTNDI) was synthesized through nitration of 2‐(dinitromethylene)‐1H‐imidazol‐4‐ol in HNO₃/Ac₂O followed by cyclization of the di‐enol. It was characterized by NMR, IR, elemental analysis, and single‐crystal X‐ray diffraction analysis. Compound DNTNDI crystallizes in the orthorhombic space group P2(1)2(1)2(1). The thermal decomposition was studied with thermogravimetry/derivative thermogravimetry (TG/DTG) in a nitrogen atmosphere with a heating rate of 5 K min⁻¹. The TG/DTG analysis indicated that DNTNDI has 97.64 % mass loss between 127 °C and 173 °C by undergoing exothermic decomposition. The density of DNTNDI was determined as 1.906 g cm⁻³ at 293 K with an Ultrapycno 1000 Pycnometer. The denotation velocity and denotation pressure of DNTNDI were calculated as 9325 m s⁻¹ and 40 GPa by applying the LOTUSES (version 1.4) code, respectively. The oxygen balance of DNTNDI is 0 and its oxygen content amounts to 51.78 %, which is superior to that of new generation of chlorine‐free oxidizer ammonium dinitramide (ADN).     

Synthesis, crystal structure and luminescent properties of a thiocyanato bridged two-dimensional heteronuclear polymeric complex of cadmium(II) and copper(II)

A novel heteronuclear polymeric complex Cd(SCN)₃Cu(en)₂NO₃ (1) (en = ethylenediamine) has been synthesized and structurally characterized. The Cd(II) atom is surrounded by three S atoms and three N atoms from four 1,3-μ-SCN⁻ and two 1,1,3-μ-SCN⁻ to attain a distorted octahedral coordination geometry. Six Cd(II) centers are linked by twelve thiocyanato bridges to form hexagonal metallocyclic unit [Cd₆(SCN)₁₂] and extend a 2D network. Moreover, a 1,1,3-μ-SCN⁻ links two cadmium and one copper metal atoms. The luminescent properties of 1 in the solid state were investigated.     

Synthesis and Characterization of 3,4,5‐Triamino‐1,2,4‐Triazolium 5‐Nitrotetrazolate

3,4,5‐Triamino‐1,2,4‐triazolium 5‐nitrotetrazolate ( 2 ) was synthesized in high yield from 3,4,5‐triamino‐1,2,4‐triazole (guanazine) ( 1 ) and ammonium 5‐nitrotetrazolate. The new compound 2 was characterized by vibrational (IR and Raman) and multinuclear NMR spectroscopy (¹H, ¹³C, ¹⁵N), elemental analysis and single crystal X‐ray diffraction (triclinic, P(‐1), a=0.7194(5), b=0.8215(5), c=0.8668(5) nm, α=75.307(5), β=70.054(5), γ=68.104(5)°, V=0.4421(5) nm³, Z=2, ϱ=1.722 g cm⁻¹, R₁=0.0519 [F>4σ(F)], wR₂(all data)=0.1154). The ¹⁵N NMR spectrum and X‐ray crystal structure (triclinic, P‐1, a=0.5578(5), b=0.6166(5), c=0.7395(5) nm, α=114.485(5)°, β=90.810(5)°, γ=97.846(5)°, V=0.2286(3) nm³, Z=2, ϱ=1.658 g cm⁻¹, R₁=0.0460 [F>4σ(F)], wR₂(all data)=0.1153) of 1 were also determined.     

Study on Crystal Structure and Thermal Decomposition Mechanism of a Novel Coordination Compound [Zn(DAT)2(H2O)4](PA)2⋅2H2O

A novel coordination compound [Zn(DAT)₂(H₂O)₄](PA)₂⋅2H₂O has been synthesized using 1,5‐diaminotetrazole (DAT) as ligands. It crystallizes in the monoclinic space group C2/c, with a=1.51973(19) nm, b=0.67904(9) nm, c=3.0712(4) nm, β=90.507(2)°, V=3.1692(7) nm³, Z=4, and μ=0.888 mm⁻¹. With the intermolecular hydrogen bonds, molecules are linked together to form a three‐dimensional net structure. Thermal decomposition mechanism of the title compound was predicted based on DSC, TG‐DTG, and FT‐IR analyses. The kinetic parameters of the first exothermic process of the title compound were studied applying the Kissinger's and Ozawa–Doyle's methods.     

Synthesis and Characterization of 1,4‐Dimethyl‐5‐Aminotetrazolium 5‐Nitrotetrazolate

1,4‐Dimethyl‐5‐aminotetrazolium 5‐nitrotetrazolate ( 2 ) was synthesized in high yield from 1,4‐dimethyl‐5‐aminotetrazolium iodide ( 1 ) and silver 5‐nitrotetrazolate. Both new compounds ( 1, 2 ) were characterized using vibrational (IR and Raman) and multinuclear NMR spectroscopy (¹H, ¹³C, ¹⁴N, ¹⁵N), elemental analysis and single crystal X‐ray diffraction. 1,4‐Dimethyl‐5‐aminotetrazolium 5‐nitrotetrazolate ( 2 ) represents the first example of an energetic material which contains both a tetrazole based cation and anion. Compound 2 is hydrolytically stable with a high melting point of 190 °C (decomposition). The impact sensitivity of compound 2 is very low (30 J), it is not sensitive towards friction (>360 N). The molecular structure of 1,4‐dimethyl‐5‐aminotetrazolium iodide ( 1 ) in the crystalline state was determined by X‐ray crystallography: orthorhombic, F_ddd, a=1.3718(1) nm, b=1.4486(1) nm, c=1.6281(1) nm, V=3.2354(5) nm³, Z=16, ρ=1.979 g cm⁻¹, R₁=0.0169 (F>4σ(F)), wR₂ (all data)=0.0352.     

Synthesis and Characterization of a New Class of Energetic Compounds – Ammonium Nitriminotetrazolates

1‐Methyl‐5‐nitriminotetrazole ( 1 ) and 2‐methyl‐5‐nitraminotetrazole ( 2 ) obtained by nitration of 1‐methyl‐5‐aminotetrazole ( 3 ) and 2‐methyl‐5‐aminotetrazole ( 4 ) were deprotonated using aqueous ammonia solution yielding the energetic compounds, ammonium 1‐methyl‐5‐nitriminotetrazolate ( 5 ) and ammonium 2‐methyl‐5‐nitriminotetrazolate ( 6 ). The nitrogen‐rich salts were tested and characterized comprehensively using vibrational spectroscopy (Infrared (IR) and Raman), multinuclear (¹H, ¹³C, ¹⁴N, and ¹⁵N) NMR spectroscopy, and elemental analysis. The molecular structures in the crystalline state were determined using low temperature single crystal X‐ray diffraction. The thermal behavior and the decompositions were investigated using differential scanning calorimetry (DSC) and gas IR spectroscopy. The heats of formation were calculated using bomb calorimetric measurements. In addition, the relevant detonation parameters, like the detonation pressure and velocity of detonation were calculated using the software EXPLO5 outperforming the values of TNT. Last but not least the sensitivities were determined using BAM methods showing moderate values against impact and friction (drophammer and friction tester) and the long‐term stabilities were tested using Flexy Thermal safety calorimetry (TSC). X‐ray crystallography: 5 : monoclinic, P2₁/c, a=370.06(2) pm, b=2079.06(9) pm, c=859.69(5) pm, β=99.120(5)°, V=65306(6) pm³, Z=4, ρ_calc=1.639 g cm⁻³; 6 : monoclinic, P2₁, a=365.39(2) pm, b= 788.82(5) pm, c=1124.95(7) pm, β=91.818(6), V=32408(3) pm³, Z=2, ρ_calc=1.651 g cm⁻³.     

Computed Thermodynamic and Explosive Properties of 1‐Azido‐2‐nitro‐2‐azapropane (ANAP)

Some thermodynamic and explosive properties of the recently reported 1‐azido‐2‐nitro‐2‐azapropane (ANAP) have been determined in a combined computational ab initio (MP2/aug‐cc‐pVDZ) and EXPLO5 (Becker–Kistiakowsky–Wilson's equation of state, BKW EOS) study. The enthalpy of formation of ANAP in the liquid phase was calculated to be Δ_fH°, ANAP(l)=+297.1 kJ mol⁻¹. The heat of detonation (Q_v), the detonation pressure (P), and the detonation velocity of ANAP were calculated to be Q_v=−6088 kJ kg⁻¹, P=23.8 GPa, D=8033 m s⁻¹. A mixture of ANAP and tetranitromethane (TNM) was investigated in an attempt to tailor the impact sensitivity of ANAP, but results obtained indicate that the mixture is almost as sensitive as pure ANAP. On the other hand, ANAP and TNM were found to be chemically compatible (¹H, ¹³C, ¹⁴N NMR; DSC) and a 1 : 1 mixture (by weight) of both components was calculated to have superior explosive properties than either of the individual components: Q_v=−6848 kJ kg⁻¹, P=27.0 GPa, D=8284 m s⁻¹.     

γ‐FOX‐7: Structure of a High Energy Density Material Immediately Prior to Decomposition

1,1‐Diamino‐2,2‐dinitroethene, C₂H₄N₄O₄ (FOX‐7), is a novel high energy density material with low friction and impact sensitivity and a high activation barrier to detonation. In this study, the previously unknown crystal structure of the γ‐polymorph of trimorphic FOX‐7 is reported. γ‐FOX‐7 is stable from ∼435 K until the compound decomposes just above 504 K. A single crystal of α‐FOX‐7 (P2₁/n, Z=4, a=694.67(7) pm, b=668.87(9) pm, c=1135.1(1) pm, β=90.14(1)°, T=373 K) was first transformed into a single crystal of β‐FOX‐7 (P2₁2₁2₁, Z=4, a=698.6(1) pm, b=668.6(2) pm, c=1168.7(3) pm, T=423 K) and then into a single crystal of γ‐FOX‐7 at 450 K. The γ‐FOX‐7 crystal was then subsequently quenched to 200 K. The structure of γ‐FOX‐7 (P2₁/n, Z=8, a=1335.4(3) pm, b=689.5(1) pm, c=1205.0(2) pm, β=111.102(8)°, T=200 K) consists of four planar layers, each containing two crystallographically independent FOX‐7 molecules found in the asymmetric unit.     

Structural Transition of the 2‐Nitropropane Organic Compound at Low Temperature

Structural investigation of the crystallized 2‐nitropropane compound (C₃H₇NO₂) was performed by X‐ray powder diffraction at low temperature. A first crystalline phase, called phase α, is observed below 172 K. This form exhibits a triclinic symmetry with P‐1 space group (a=1.0313(3) nm, b=0.5873(2) nm, c=1.6146(4) nm, α=90.17(2)°, β=92.17(2)° and γ=90.09(2)°), and Z=8). At T_t=172 K, a structural transition is observed which brings to another phase, called phase β (above T_t). This one contains four molecules per unit cell and shows a Pc2₁n symmetry (a=1.0141(3) nm, b=0.5855(2) nm, and c=0.8319(4) nm). In addition to the doubling of the c‐axis, structural networks differ by the different conformations of NO₂ nitro groups and by the orientation of the propyl group in the unit cell. Both crystal structures can be described using infinite zigzag chains of C₃H₇NO₂ molecules showing a regular alternation along the c‐axis. Two orientations of these ribbons, called A and B, are observed. The crystal structures are then built with different distribution of these ribbons within the crystalline network.     

Crystal Structure and Improved Synthesis of 1‐(2H‐Tetrazol‐5‐yl)guanidium Nitrate

Energetic derivatives of tetrazoles are one of the key areas of research focus in pursuit of novel high energy materials, useful as propellants and explosives. Herein, the crystal structure and an improved synthetic procedure of 1‐(2H‐tetrazol‐5‐yl)guanidine ( 1 ) and its nitrate salt ( 2 ) are reported. The compounds were structurally characterized by spectroscopic (FT‐IR, ¹H NMR, ¹³C NMR) and elemental analysis. The molecular structure of tetrazolyl guanidium nitrate ( 2 ) was solved using low temperature single‐crystal X‐ray diffraction. 2 crystallized as its hemihydrate in the orthorhombic space group Fdd2, with a crystal density of 1.69 g cm⁻³. Thermal behavior and decomposition of the molecules were studied with differential scanning calorimetry (DSC). Molar enthalpy of formation (Δ_fH^m) of compound 2 was back calculated from heat of combustion (Δ_cH⁰) value obtained experimentally using bomb calorimetric measurements. Lattice enthalpy of 1‐(2H‐tetrazol‐5‐yl)guanidium nitrate was directly calculated from measured crystal density using Jenkins equation. Preliminary ballistic parameters of the compound were predicted and compared with reported high nitrogen tetrazole derivatives.     

Synthesis and characterization of PPY/K[Fe(CN)3(OH)(en)] nanocomposite: Study of photocatalytic,sorption, electrical,and thermal properties

This work involves the synthesis of nanocomposite of Polypyrrole (PPY) with photoadduct {K[Fe(CN)₃(OH)(en)]} via in‐situ oxidative chemical polymerisation. Photoadduct is synthesized by irradiating equimolar mixture of potassium hexacyanoferrate (III) and ethylenediamine (en) and is then reduced to nanosize by high energy ball mill. Successful synthesis of nanophotoadduct is confirmed by elemental analyser, UV–Vis, and FTIR. The nanocomposite of PPY and photoadduct has been characterised by SEM, TEM, FTIR, XRD, TGA, UV–Vis spectroscopy, I–V characteristics, and dielectric analysis for structural, thermal, optical, electrical, and dielectric properties. The average particle size of nanophotoadduct and nanocomposite has been found to be 80 and 84 nm, respectively. The thermal stability of nanocomposite is enhanced. The nanocomposite shows high value of dielectric constant (5 × 10³ at10³ Hz) and ac conductivity (7.0 × 10⁸ Sm^?1 at 10⁶ Hz) as compared with pure PPY. The high value of dielectric constant can make the material suited for energy storage applications. The nanocomposite shows higher photocatalytic activity as compared with pure PPY and a high value of distribution coefficient (K_d) has been obtained for Pb²⁺, Zn²⁺, and Cd²⁺ ions, hence, can act as an efficient material for removal of dyes and heavy metal ions in waste water. Thus, photoadduct of K₃[Fe(CN)₆] and ethylenediamine(en), a new kind of filler, has succeeded in improving the properties of PPY with respect to thermal stability, high dielectric constant, high ac conductivity, efficient photocatalytic activity, and high K_d value for toxic metal ions. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016 , 133, 43487.     

Phenoxaphosphino‐Modified Xantphos‐Type Ligands in the Rhodium‐Catalysed Hydroformylation of Internal and Terminal Alkenes

The solubility of the modifying ligand is an important parameter for the efficiency of a rhodium‐catalysed hydroformylation system. A facile synthetic procedure for the preparation of well‐defined xanthene‐type ligands was developed in order to study the influence of alkyl substituents at the 2‐, and 7‐positions of the 9,9‐dimethylxanthene backbone and at the 2‐, and 8‐positions of the phenoxaphosphino moiety of ligands 1 – 16 on solubility in toluene and the influence of these substituents on the performance of the ligands in the rhodium‐catalysed hydroformylation. An increase in solubility from 2.3 mmol⋅L⁻¹ to >495 mmol⋅L⁻¹ was observed from the least soluble to the most soluble ligand. A solubility of at least 58 mmol⋅L⁻¹ was estimated to be sufficient for a large‐scale application of these ligands in hydroformylation. Highly active and selective catalysts for the rhodium‐catalysed hydroformylation of 1‐octene and trans‐2‐octene to nonanal, and for the hydroformylation of 2‐pentene to hexanal were obtained by employing these ligands. Average rates of >1600 (mol aldehyde) × (mol Rh)⁻¹×h⁻¹ {conditions: p(CO/H₂) = 20 bar, T = 353 K, [Rh] = 1 mM, [alkene] = 637 mM} and excellent regio‐selectivities of up to 99% toward the linear product were obtained when 1‐octene was used as substrate. For internal olefins average rates of >145 (mol aldehyde)×(mol Rh)⁻¹×h⁻¹ {p(CO/H₂) = 3.6–10 bar, T = 393 K, [Rh] = 1 mM, [alkene] = 640–928 mM} and high regio‐selectivities up to 91% toward the linear product were obtained.     

Structural and Thermal Characterization of A Novel High Nitrogen Energetic Material: (NH4)2DNMT

1,4‐Dihydro‐5H‐(dinitromethylene)‐tetrazole ammonium salt ((NH₄)₂DNMT), a high nitrogen energetic compound, was synthesized and structurally characterized by single‐crystal X‐ray diffraction. The thermal behavior of (NH₄)₂DNMT was studied with DSC and TG‐DTG methods. The kinetic equation of the thermal decomposition reaction is: dα/dT=10^13.17/3β(1−α)⁻² exp(−1.388×10⁵/RT). The critical temperature of thermal explosion is 182.7 °C. The specific heat capacity of (NH₄)₂DNMT was determined and the molar heat capacity is 301 J mol⁻¹ K⁻¹ at 298.15 K. The adiabatic time‐to‐explosion of (NH₄)₂DNMT was calculated to be 277 s. The detonation velocity and detonation pressure were also estimated. All results showed that (NH₄)₂DNMT presents good performance.