Preparation, Crystal Structure, and Thermal Decomposition of the Four‐coordinated Zinc Compound Based on 1,5‐Diaminotetrazole

Wu, Bidong; Li, Fu-Gang; Zhang, Tonglai; Yang, Li; Zhou, Zunning; Zhang, Jianguo

doi:10.1002/zaac.201300184

Cited by 11 publications

(7 citation statements)

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“…In our recent research, we found that picric acid (2,4,6-trinitrophenol, PA) and styphnate acid (2,4,6-trinitro resorcinol, TNR) can form energetic salts and coordination compounds as outer anions [26]. However, in most cases, complexes which are based on PA and TNR contain either coordination waters and/or lattice waters, such as [Co(DAT) 6 [27][28][29].…”

Section: Introductionmentioning

confidence: 98%

Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)₂(PA)₂] and [Cu(DAT)₂(HTNR)₂] with nitrogen rich 1,5-diaminotetrazole (DAT)

Feng

et al. 2014

Journal of Coordination Chemistry

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2015)Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT) 2 (PA) 2 ] and [Cu(DAT) 2 (HTNR) 2 ] with nitrogen rich 1,5-diaminotetrazole (Two similar complexes combined with 1,5-diaminotetrazole (DAT) and copper trinitrophenol were characterized by elemental analysis, FT-IR spectroscopy and single crystal X-ray diffraction and the sensitivity were studied.Both [Cu(DAT) 2 (PA) 2 ] (1) and [Cu(DAT) 2 (HTNR) 2 ] (2) were prepared from 1,5-diaminotetrazole (DAT) and copper trinitrophenol, 1 for picrate (PA) and 2 for styphnate acid (2,4,6-trinitro resorcinol, TNR), and were characterized by elemental analysis, FT-IR spectroscopy, and single crystal X-ray diffraction. The space group of these compounds is P2 1 /c (monoclinic). The lattice parameters are similar [a = 11.405(3) Å, b = 14.867(3) Å, c = 8.099(2) Å for 1 and a = 12.262(3) Å, b = 14.900(3) Å, c = 7.243(2) Å for 2], except the β = 106.257(3)°in 1 and β = 92.989(4)°in 2. Both have extended structures due to hydrogen bonds, but there are some differences because of the ligands induced effect. Differential scanning calorimetry analysis shows that two exothermic processes take place in both complexes, the first peak temperatures are 488.2 K for 1 and 519.2 K Downloaded by [University of Western Ontario] at 04:29 06 February 2015 for 2. The kinetic parameters of the first exothermic process were studied by using Kissinger's method and Ozawa's method, in which the enthalpy of formation (−7346 and −5706 kJ M −1 ), critical temperature of thermal explosion (475.0 and 515.8 K), entropy of activation (ΔS ≠ ), enthalpy of activation (ΔH ≠ ), and free energy of activation (ΔG ≠ ) were calculated and obtained as −117.25 J K −1 M −1 , 140.64 kJ M −1 , 196.44 kJ M −1 and −219.1 J K −1 M −1 , 383.56 kJ M −1 , 495.34 kJ M −1 for 1 and 2, respectively. The sensitivity test results showed that both compounds were sensitive to impact (<5 J) and flame (>20 cm) rather than friction.

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Section: Introductionmentioning

confidence: 98%

Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)₂(PA)₂] and [Cu(DAT)₂(HTNR)₂] with nitrogen rich 1,5-diaminotetrazole (DAT)

Feng

et al. 2014

Journal of Coordination Chemistry

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“…Nitrogen-rich heterocyclic compounds are mainly azole-based compounds, such as triazoles [6,[14][15][16][17], tetrazoles [4,[18][19][20][21][22], and their derivatives [3,13,[23][24][25][26][27][28][29][30]. Azole compounds have some attractive energetic properties such as positive heat of formation and thermal stability characteristics [15,[31][32][33][34]. Its positive heat of formation is attributed to the existence of inherently energetic N-N and C-N bonds.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, energetic complexes based on nitrogen-rich ligands and transition metal cations have some advantages, such as (1) insensitive to external stimuli; (2) thermally stable to at least 200°C; and (3) chemically stable during long periods. Energetic complexes, using 4-amino-1,2,4-triazole (4-AT) [6,35,36], 1,5-diaminotetrazole (DAT) [7,32,37,38], and 3,5-diamino-1,2,4-triazole (Hdatrz) [39] neutral molecules as ligands, have been studied. The good examples of coordination compounds with polymeric tetrakis (4-AT) copper(II) perchlorate monohydrate [35], [Cd(4-AT) 2 (H 2 O) 4 ](PA) 2 (PA = picrate) [36], [Co(DAT) 6 ](ClO 4 ) 2 [40], and Zn(DAT) 2 (Ac) 2 (Ac = acetate) [32] were reported and characterized.…”

Section: Introductionmentioning

confidence: 99%

Eco-friendly energetic complexes based on transition metal nitrates and 3,4-diamino-1,2,4-triazole (DATr)

Jin

Zhang

et al. 2014

Journal of Coordination Chemistry

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Four nitrate-containing metal complexes based on 3,4-diamino-1,2,4-triazole are described as ecofriendly energetic coordination compounds. Their synthesis, characterization, and some energetic properties are studied. The figure reveals the crystal structure of zinc (II) complex and also suggests the coordination mode of metal complexes.Four eco-friendly energetic metal complexes of 3,4-diamino-1,2,4-triazole (DATr), including manganese (1), cobalt (2), nickel (3), and zinc (4), were synthesized by reacting DATr·HCl with the corresponding metal (Mn(II), Co(II), Ni(II), and Zn(II)) nitrate in aqueous solution and characterized by using Fourier transform-infrared spectroscopy and elemental analyses. The single crystals of 2, 3, and 4 were obtained and determined by X-ray single-crystal diffraction analysis. All three complexes crystallize in the monoclinic crystal system and belong to P2(1)/n space group. The thermal decomposition processes were investigated by differential scanning calorimeter (DSC) and thermogravimetry-derivative thermogravimetry analyses. The results show that the decomposition temperatures of 1-4 are above 260°C, depending upon their onset DSC peaks. It can be predicted that these complexes based on 3,4-diamino-1,2,4-triazole have good thermal stability. The nonisothermal kinetic parameters of decomposition were calculated by using Kissinger and Ozawa-Doyle's methods.Furthermore, the sensitivities of these complexes to impact, friction, and flame were determined. Sensitivity tests revealed that 2 was more sensitive to external stimuli compared to the other three complexes.

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“…These compounds are thermally stable and yield a large volume of gas on thermal decomposition, so as to be used as prospective gas‐generating, blowing agents for polymeric systems and other combustible and thermally decomposition systems. The compound 1,5‐diaminotetrazole, as a fascinating component in the construction of high‐energy‐density materials because of its unique structure and remarkable properties, has attracted considerable attention . They are also used in key intermediate in many organic synthesis, the medicinal and biological applications and so on.…”

Section: Introductionmentioning

confidence: 99%

Theoretical kinetic study on the decomposition of 1,5-diaminotetrazole

Zhang

Liu

et al. 2015

J. Phys. Org. Chem.

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1,5-Daminotetrazole (DAT) is of much interest because of the practical significance and the diversity of characteristics. The study on the decomposition pathway and the kinetics of DAT has been performed based on the quantum chemistry theory. The minimum energy path (MEP) calculation has shown that NH 2 N 3 and NH 2 CN are the initially detected products of DAT. And the structures of reactant, products and transition state were optimized with MP2 methods using 6-311G** basis sets, and the energies were refined using CCSD(T)/6-311G** levels of theory. The calculated rate constants were obtained using the conventional transition-state theory (TST) and the canonical variational transition-state theory (CVT) methods. The calculation results indicated that the energy barrier of decomposition reaction is 47.98 kcal mol À1 and the variational effect is small. In addition, the rate constants and the Arrhenius experience formula of DAT decomposition have been obtained between 200 and 2500 K temperature regions. The fitted three-parameter expressions calculated using the TST and CVT methods are k T

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Preparation, Crystal Structure, and Thermal Decomposition of the Four‐coordinated Zinc Compound Based on 1,5‐Diaminotetrazole

Cited by 11 publications

References 68 publications

Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)₂(PA)₂] and [Cu(DAT)₂(HTNR)₂] with nitrogen rich 1,5-diaminotetrazole (DAT)

Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)₂(PA)₂] and [Cu(DAT)₂(HTNR)₂] with nitrogen rich 1,5-diaminotetrazole (DAT)

Eco-friendly energetic complexes based on transition metal nitrates and 3,4-diamino-1,2,4-triazole (DATr)

Theoretical kinetic study on the decomposition of 1,5-diaminotetrazole

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Preparation, Crystal Structure, and Thermal Decomposition of the Four‐coordinated Zinc Compound Based on 1,5‐Diaminotetrazole

Cited by 11 publications

References 68 publications

Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)2(PA)2] and [Cu(DAT)2(HTNR)2] with nitrogen rich 1,5-diaminotetrazole (DAT)

Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)2(PA)2] and [Cu(DAT)2(HTNR)2] with nitrogen rich 1,5-diaminotetrazole (DAT)

Eco-friendly energetic complexes based on transition metal nitrates and 3,4-diamino-1,2,4-triazole (DATr)

Theoretical kinetic study on the decomposition of 1,5-diaminotetrazole

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Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)₂(PA)₂] and [Cu(DAT)₂(HTNR)₂] with nitrogen rich 1,5-diaminotetrazole (DAT)

Synthesis, structure, and thermal decomposition of two copper coordination compounds [Cu(DAT)₂(PA)₂] and [Cu(DAT)₂(HTNR)₂] with nitrogen rich 1,5-diaminotetrazole (DAT)