Crystal Structure and Thermal Behavior of 3-Nitroguanyl-6-(3,5-dimethylpyrazol-1yl)-1,2,4,5-tetrazine

doi:10.11944/j.issn.1000-0518.2016.01.150211

Chinese Journal of Applied Chemistry ›› 2016, Vol. 33 ›› Issue (1): 39-46.DOI: 10.11944/j.issn.1000-0518.2016.01.150211

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Crystal Structure and Thermal Behavior of 3-Nitroguanyl-6-(3,5-dimethylpyrazol-1yl)-1,2,4,5-tetrazine

LI Shuailei^a,HU Yongpeng^a,HU Rongzu^b,MA Haixia^a^*()

^aSchool of Chemical Engineering,Northwest University,Xi'an 710069,China
^bScience and Technology on Combustion and Explosion Laboratory,Xi'an Modern Chemistry Research Institute,Xi'an 710065,China

Received:2015-06-23 Accepted:2015-09-17 Published:2016-01-05 Online:2016-01-05
Contact: MA Haixia
Supported by:
Supported by the National Natural Science Foundation of China(No.21073141, No.21373161), Program for New Century Excellent Talents in University(No.NCET-12-1047)

Abstract

Abstract:

3-Nitroguanyl-6-(3,5-dimethylpyrazol-1yl)-1,2,4,5-tetrazine(NDT) was synthesized and its crystal structure was determined by X-ray diffraction analysis. Crystals of NDT·DMF have the following parameters:triclinic, space group P-1, a=0.7070(4) nm, b=0.8468(6) nm, c=1.4123(9) nm, α=73.281(8)°, β=80.423(11)°, γ=81.740(9)°, Z=2. Thermal decomposition behavior of NDT was studied by DSC and TG-DTG analysis. The apparent activation energy and pre-exponential constant of the exothermic decomposition reaction were obtained as 288.25 kJ/mol and 10^29.04 s^-1, respectively. The self-accelerating decomposition temperature(T_SADT), the thermal ignition temperature(T_be) and the critical temperature of thermal explosion(T_bp) are 212.19 ℃, 213.52 ℃and 214.95 ℃, respectively. The adiabatic time-to-explosion was also estimated to be 5.43~6.26 s.

Key words: nitroguanyl-(dimethylpyrazol-1yl)-tetrazine, crystal structure, thermal behavior, adiabatic time-to-explosion

LI Shuailei, HU Yongpeng, HU Rongzu, MA Haixia. Crystal Structure and Thermal Behavior of 3-Nitroguanyl-6-(3,5-dimethylpyrazol-1yl)-1,2,4,5-tetrazine[J]. Chinese Journal of Applied Chemistry, 2016, 33(1): 39-46.

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Crystal Structure and Thermal Behavior of 3-Nitroguanyl-6-(3,5-dimethylpyrazol-1yl)-1,2,4,5-tetrazine

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