Synthesis,Structural Characterization and Properties of Bis(1,5-diamino-1Htetrazolium)3,3'-bis(nitramino)-4,4'-azofurazan

An energetic salt of bis（l,5-diamino-lH-tetrazolium）3,3＂-bis（nitramino）-4, 4x-azo- furazan （C6H10N2206） was synthesized with the total yield of 61.7% by using 3,4-diaminofurazan （DAF） as the starting material. The structure of the title compound was confirmed by NMR, IR, elemental analysis and single-crystal X-ray diffraction. It crystallizes in orthorhombic, space group P21/c with a = 10.739（2）, b = 6.4765（12）, c = 14.138（3） A, fl= 108.787（3）°, V= 930.9（3） A3, Z = 1, Mr= 486.36, Dc = 1.735 g.cm3, μ= 0.15 mm-1, F（000） = 496, R = 0.042 and wR = 0.121. The thermal stability was analyzed by subsequently differential scanning calorimetry （DSC）. And the enthalpy of formation and detonation was calculated theoretically, showing the first decomposition temperature was 142.1℃, the enthalpy of formation was 1614.23 kJ.mol1 and the detonation velocity and detonation pressure were 8.781 km.s-1 and 30.7 GPa, respectively.

3,3'-二氨基-4,4'-氧化偶氮呋咱的热分解行为及热力学性质

采用TG-DTG和DSC研究了3,3'-二氨基-4,4'-氧化偶氮呋咱(DAOAF)的热分解行为,运用Kissinger法和Flynn-Wall-Ozawa法计算了DAOAF的热分解动力学参数;利用DSC仪的连续比热容测定模式测定了DAOAF的比热容;根据比热容与热力学函数关系,计算了DAOAF以298.15 K为基准的热力学函数在253~373 K温区的焓、熵和吉布斯自由能函数值。结果表明,DAOAF是一种熔融分解型含能材料,DAOAF热分解的平均活化能和指前因子分别为152.23 kJ·mol^(-1)和1012.53s^(-1)。得到比热容随温度变化的关系式cp(J·g^(-1)·K^(-1))=0.00303T+0.17235(253 K<T<373 K),298.15 K时DAOAF的标准摩尔热容为228.05 J·mol^(-1)·K^(-1)。

Thermodynamic Study and Spectroscopic Analysis of a Charge-Transfer Complex between 3,5-Diamino-1,2,4-Triazole and 6-Methyl-1,3,5-Triazine-2,4-Diamine with Chloranilic Acid

Studying of charge-transfer (CT) and proton transfer interactions is essential due to their important role in many biological field and industrial applications. The current work will add more information’s about the nature of interaction between 3,5-diamino-1,2,4-triazole (DAT) and 6-methyl-1,3,5-triazine-2,4-diamine (MTDA) with 3,6-dichloro-2,5-dihydroxy-p-benzoquinone (chloranilic acid CLA) which was studied spectrophotometrically in Ethanol (EtOH) and Methanol (MeOH) solvents at different temperatures. The molecular composition of the formed complexes was studied by applying continuous variation and spectrophotometric titration methods and found to be 1:1 charge transfer complex for both Complex (DAT:CLA) and (MTDA:CLA) which are produced. Minimum-Maximum absorbance’s method has been applied to calculate the formation constant KCT and molecular extinction coefficient (ε);they recorded high values confirming high stability of the produced complexes. Oscillator strength (f), transition dipole moment (μ), ionization potential (IP) and dissociation energy (W) of the formed CT-complexes were also determined and evaluated;they showed solvent dependency. It is concluded that the formation constant (KCT) of the complexes is found to depend on the nature of both electron acceptor and donors and on the polarity of solvents.

Synthesis and Crystal Structure of Picrates of 3,5-Diamino-1,2,4-triazole

The title compound C2N5H6＋C6N3O7H2-was synthesized by the reaction of 3,5-diamino-1,2,4-triazole and picric acid in the mixture of ethanol and water solution.Single crystals suitable for X-ray measurement were obtained at room temperature.The structure was characterized by elemental analysis and IR and determined by X-ray diffraction analysis.Crystallographic data：C8N8H8O7,Mr = 328.22,monoclinic,space group C2/c with a = 22.815（2）,b = 4.8086（5）,c = 22.564（2）,β = 93.976（2）°,V = 2469.6（4）3,Dc = 1.766 g/cm3,Z = 8,μ = 0.156 mm-1,F（000） = 1344,the final R= 0.0309,wR= 0.0864.

In Vitro Inhibition of β-Hematin by 2, 4-Diamino-6- Mercaptopyrimidine ＆ 2-Mercaptopyrimidine

Malaria is a disease that has drawn worldwide attention due to the alarming rise of mortality rates particularly in third world countries. During the Plasmodium parasite intraerythrocytic life cycle, metabolic processes include the formation of hemozoin or malaria pigment. This pigment functions in the prevention of oxygen radical-mediated damage to the parasite. Drugs targeting hemozoin formation such as chloroquine and amodaquine are effective and are still used, but recently Plasmodium parasites have become resistant to these drugs, especially against chloroquine. In this study we looked at the potential use of two heterocyclic pyrimidine derivatives as anti-malaria drugs; 2,4-Diamino-6-Mercaptopyrimidine （DAMP） and 2-Mercaptopyrimidine （2-MP）. These compounds bear various coordination sites that enable them to react with metal ions to form coordination compounds. We used two methods for testing the inhibition of ferriprotoporphyrin IX （FP） biomineralisation： semi-quantitative microassay used by Deharo, and a quantitative assay used by G. Blaner and M. Akkawi. We report here the finding that （DAMP） has an in vitro inhibitory effect on I%hematin formation at concentrations and magnitude of nearly similar order to that of chloroquine, 2-MP was found to be effective but to a lower degree than DAMP.

Synthesis,Crystal Structure and Thermal Behavior of 4,5-Dimethoxy-2-(dinitromethylene)imidazolidine

A new energetic material,4,5-dimethoxy-2-（dinitromethylene）imidazolidine（DMDNI）,was synthesized by the reaction of 4,5-dihydroxyl-2-（dinitromethylene）-imidazolidine（DDNI） and methanol,and structurally characterized by single crystal X-ray diffraction.DMDNI crystallized in triclinic space group P1,with crystal data a=0.4324（4） nm,b=1.3599（11） nm,c=1.7503（14） nm,α=77.406（14）°,β=84.494（15）°,γ=87.976（14）°,V=0.9997（14） nm 3,Z=4,μ=0.140 mm-1,F（000）=488,D c =1.556 g/cm ^3,R 1 =0.0773 and wR 2 =0.1574.Thermal decomposition of DMDNI was studied,and its thermal decomposition process was divided into two stages.The first stage was a melting process and the second stage was an exothermic decomposition process.The enthalpy,apparent activation energy and pre-exponential constant of the exothermic decomposition reaction are-491.5 J/g,142.3 kJ/mol and 10 14.24 s^-1,respectively.The critical temperature of thermal explosion is 162.47 °C.DMDNI has a lower thermal stability than DDNI but it is close to that of 4,5-diacetoxyl-2-（dinitromethylene）-imidazolidine（DADNI）.

Theoretical Study on the Structures and Properties of Phenobarbital Imprinted Polymers

Recently, the investigation of novel molecularly imprinted polymers（MIPs） has attracted a lot of interest and becomes a fascinating field. The phenobarbital（PHN） was taken as an imprinted molecule and the 2-vinyl-4,6-diamino-1,3,5-triazine（VDAT） was considered as a functional monomer in this study. The geometry optimization, natural bond orbital（NBO） charge, and molecular electrostatic potential（MEP） of PHN and VDAT were studied at the M062 X level belonging to one of the hybrid density functional theories. Furthermore, we discussed the bonding conditions of PHN molecular imprinted polymers（PHN-MIPs） via the hydrogen bond length and atoms in molecules（AIM） theory. The rebinding property of PHN-MIPs was also researched. The results of MEP and NBO charge analysis were coincident. The stability property was excellent when the ratio of PHN and VDAT was 1：4. Except the classic hydrogen bonds, non-classical hydrogen bonds also existed in the imprinted polymers. By simulating the rebinding energies between the pentobarbital（PNT）, barbital（BAR）, and PHN-MIPs after the elution of PHN, the rebinding property of PHN-MIPs to PHN was excellent when PNT and BAR existed all at once. This research can provide theoretical reference for the synthesis and characterization of novel PHN-MIPs.

Simultaneously enhanced interfacial shear strength and tensile strength of heterocyclic aramid fiber by graphene oxide

Heterocyclic aramid fibers,a typical kind of high-performance fibers,have been widely used in aerospace and protection fields because of their excellent mechanical properties.However,the application of heterocyclic aramid fibers as a reinforcement is hindered by the weak interfacial combination with matrix materials,especially epoxy.Traditional strategies enhancing the interfacial shear strength(IFSS)usually decrease the tensile strength.Therefore,simultaneous enhancement of both mechanical properties remains a challenge.Herein,we report a novel heterocyclic aramid fiber with high interfacial shear strength(49.3 MPa)and tensile strength(6.27 GPa),in which 4,4′-diamino-2′-chlorobenzanilide(DABA-Cl)and a small amount of graphene oxide(GO)are introduced through in-situ polymerization.Hydrogen bonds andπ–πinteraction between GO and polymer chains trigger the enhancement in crystallinity,orientation,and lateral interaction of the fibers,thus improving the tensile strength and interfacial shear strength of the fibers.Moreover,the interfacial interaction between fiber and epoxy is enhanced due to the improvement of the surface polarity of the fibers caused by DABA-Cl.Therefore,a method to improve both tensile strength and interfacial shear strength of heterocyclic aramid fibers was found by introducing GO and DABA-Cl,which may provide guidance for the design and preparation of other high-performance fibers.

Selective amination of the mucohalic acid derivatives

An efficient synthesis of 4,5-diamino-3-halofuran-2（5H）-ones has been developed based on a sequential acylation and bisamination of mucohalic acids. The /5- and y-amination products have also been prepared with high regioselectivity. This reaction shows some advantages in terms of its simple operation and readily available but highly functionalized starting material. All products gave satisfactory IR. 1H NMR. 13C NMR and HRMS.