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Four Zn(II) complexes, [ZnL2(SO4)]n (1), [ZnL4(H2O)2]•2(NO3)•4EtOH (2), [ZnL2Cl2]•L (3), and [ZnL2Br2]•L (4) (L = uniconazole), were synthesized using a hydrothermal method and characterized by elemental analysis, FT‐IR spectroscopy, and single‐crystal XRD. Complex 1 formed a one‐dimensional polymer chain. However, complexes 2‐4 were obtained as zero‐dimensional mononuclear coordination compounds. The antifungal activities of these complexes were then evaluated against four selected fungi using the mycelial growth rate method. The resulting data indicate that all complexes show better antifungal activities than their ligands and mixtures. In addition, the interactions between the metal salts of complexes 1‐4 and uniconazole seem to be synergistic. Furthermore, the polymer chain structure of complex 1 significantly enhanced the bioactivity, especially against Botryosphaeria ribis (I). Density functional theory (DFT) calculations were carried out to help explain the enhanced bioactivity after the formation of Zn(II) complexes. The resulting data show that the HOMO–LUMO energy gaps of complexes 1‐4 (0.0578, 0.0946, 0.1053, and 0.1245 eV) are smaller than that of the free ligand (0.1247 eV) and correlate with the antifungal activity of the zinc complexes. [ABSTRACT FROM AUTHOR]

Two energetic strontium(ll) complexes with nitrogen-rich 3,6-bis(lH-l,2,3,4-tetrazol-5-yl-amino)- 1,2,4,5-tetrazine (BTATz) were synthesized. The metal complexes were characterized by IR, elemental analysis, and single-crystal X-ray diffraction. DSC and TG-DTG were used to study the thermal behavior, non-isothermal decomposition reaction kinetics, self-accelerating decomposition temperature (TSADT), thermal ignition temperature (TTTT). critical temperature of thermal explosion (Tb), and the adiabatic time-to-explosion (tTiad)- The data indicate competitive energetic materials. [ABSTRACT FROM AUTHOR]

1,4-Dihydro-5 H-(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: d α/d T=1013.17/3 β(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. [ABSTRACT FROM AUTHOR]

The high-pressure thermal properties and their correlation with burning rates of the composite modified double base (CMDB) propellants containing 3,6-bis (1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine (BTATz), a substitute of hexogen (RDX), were investigated using the high-pressure differential scanning calorimetry (PDSC). The results show that there is a main exothermal decomposition process with the heating of each propellant. High pressure can restrain the volatilization of NG, accelerate the main decomposition reaction, and make the reaction occur easily. High pressure can change the main decomposition reaction mechanism function and kinetics, and the control process obeys the rule of Avrami-Erofeev equation at high pressure and chemical reaction at normal pressure. However, the mechanism function can not be changed by the ballistic modifier. The correlation between PDSC characteristic values and burning rates was carried out and found that u and $$ \left( {p \, \Updelta H_{\text{d}} { / }\Updelta T} \right)^{ 1 / 2} $$ keep a good linear relation, k keeps a similar changing trend with u, and it can be used to study the effect of the ballistic modifier or the other component on the burning rates. [ABSTRACT FROM AUTHOR]