Kangzhen Xu

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Organization: Northwest University

Department: School of Chemical Engineering

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Chemicals
References

The new role of 1,1-diamino-2,2-dinitroethylene (FOX-7): two unexpected reactions

Co-reporter:Tianhong Zhou;Yanfeng Li;Jirong Song;Fengqi Zhao

New Journal of Chemistry (1998-Present) 2017 vol. 41(Issue 1) pp:168-176

Publication Date(Web):2016/12/19

DOI:10.1039/C6NJ03370A

Two novel derivatives of FOX-7, 2-methyl-5-nitro-1,2,3-triazole-4-amine (MNTzA) and 1,5-bis(1-amino-2,2-dinitrovinyl)carbonohydrazide (BADCh), were synthesized by two unexpected reactions of FOX-7 and hydrazino compounds, and the two reaction processes were analyzed. The reaction to form MNTzA is unusual among the syntheses of 2,4,5-trisubstituted 1,2,3-triazole compounds. The structures of the two compounds were studied by NMR, single crystal X-ray crystallography and theoretical calculations. MNTzA crystallizes in the monoclinic P2(1)/n space group with four molecules per unit cell, and each molecule exhibits good coplanarity. However BADCh shows serious structural distortion giving it a ‘W’ shape and possesses two highly polarized C–C double bonds. The DSC analyses and detonation properties of the two compounds were compared with those of FOX-7 and RDX, and the results indicate that MNTzA is an available intermediate for the synthesis of other complicated 2,4,5-trisubstituted 1,2,3-triazole compounds, and BADCh is an excellent energetic material and exhibits good thermal stability (thermal decomposition peak temperature >250 °C), with lower sensitivity (impact sensitivity >19.6 J and friction sensitivity 16%) and similar detonation properties (detonation pressure 32.1 GPa and detonation velocity 8.6 km s−1) when compared to FOX-7 and RDX.

Reply to “Comment on ‘Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives’”

Co-reporter:Qian Sun, Yu Zhang, Kangzhen XuZhaoyu Ren, Jirong Song, Fengqi Zhao

Journal of Chemical & Engineering Data 2017 Volume 62(Issue 1) pp:

Publication Date(Web):December 6, 2016

DOI:10.1021/acs.jced.6b00788

A graphene oxide–MgWO4 nanocomposite as an efficient catalyst for the thermal decomposition of RDX, HMX

Co-reporter:Yanqing Zu, Yu Zhang, Kangzhen Xu and Fengqi Zhao

RSC Advances 2016 vol. 6(Issue 37) pp:31046-31052

Publication Date(Web):21 Mar 2016

DOI:10.1039/C6RA05101D

A GO–MgWO4 nanocomposite was prepared by a facile chemical method and characterized by XRD, IR, SEM, TEM, EDS and XPS. The catalytic action of nano-MgWO4, nano-GO, and the GO–MgWO4 (1:1) nanocomposite, GO–MgWO4 (1:3) nanocomposite, GO–MgWO4 (1:5) nanocomposite on the thermal decomposition of RDX and HMX were studied by DSC method. The results showed that the GO–MgWO4 (1:1), GO–MgWO4 (1:3) and GO–MgWO4 (1:5) nanocomposites exhibit better catalytic activity than their individual monocomponents. The GO–MgWO4 (1:5) nanocomposite possesses the best catalytic action among them. The decomposition temperature and the apparent activation of RDX were reduced by 28.7 °C and 43.4 kJ mol−1, and the decomposition temperature and the apparent activation of HMX were reduced by 10.5 °C and 56.4 kJ mol−1 in the presence of GO–MgWO4 (1:5), respectively.

Graphene oxide-enveloped Bi2WO6 composites as a highly efficient catalyst for the thermal decomposition of cyclotrimethylenetrinitramine

Co-reporter:Yu Zhang, Libai Xiao, Kangzhen Xu, Jirong Song and Fengqi Zhao

RSC Advances 2016 vol. 6(Issue 48) pp:42428-42434

Publication Date(Web):25 Apr 2016

DOI:10.1039/C6RA05042E

A novel approach for the construction of graphene oxide (GO) enveloped Bi2WO6 nanocomposites (GBWe) by modifying the surface charge of Bi2WO6 nanoparticles (NPs) has been described. The product showed a 3D interconnected network structure with little aggregation and increased high active surface area. The catalytic effect of GBWe on the thermal decomposition of cyclotrimethylenetrinitramine (RDX) was comparatively investigated with GO, Bi2WO6 NPs, GO and Bi2WO6 mixed by simply ultrasonic blend. The results indicated that GBWe exhibits the best catalytic activity. The exothermic peak was significantly decreased by 34.4 °C and the endothermic peak disappeared. Meanwhile, the apparent activation energy (Ea) was reduced by 65.6 kJ mol−1. This enhanced catalytic effect should be attributed to the synergistic effect between GO and Bi2WO6 NPs.

Two new complexes based on 2-(dinitromethylene)-1,3-diazacyclopentane (DNDZ): Synthesis, crystal structure and properties

Co-reporter:Tianhong Zhou, Xiaohui Wang, Kangzhen Xu, Jirong Song, Fengqi Zhao

Inorganica Chimica Acta 2016 Volume 453() pp:149-153

Publication Date(Web):1 November 2016

DOI:10.1016/j.ica.2016.08.014

•Two new DNDZ complexes were synthesized, which is the first report of DNDZ complexes.•Single-crystal structures of the two complexes were reported.•Their properties were studied in detail, and compared with analogous FOX-7 complexes.Two new energetic complexes, Zn(NH3)2(DNDZ)2 and Cu(NH3)2(DNDZ)2 [DNDZ = 2-(dinitromethylene)-1,3-diazacyclopentane], were first synthesized and structurally characterized. Zn(NH3)2(DNDZ)2 crystallizes in tetragonal crystal system with space group P4(1)2(1)2, but the crystal of Cu(NH3)2(DNDZ)2 is monoclinic with space group of C2/c. Zn2+ ion is coordinated by four N atoms from two NH3 molecules and two DNDZ− anions to form a distorted tetrahedron structure in Zn(NH3)2(DNDZ)2, while central Cu2+ ion coordinates with two O atoms and two N atoms from two DNDZ− anions and two N atoms of two NH3 molecules to form a six-coordinated octahedral structure in Cu(NH3)2(DNDZ)2. The thermal decomposition behaviors of the two complexes were studied with DSC and TG/DTG methods. Self-accelerating decomposition temperatures and critical temperatures are 164.7 and 166.4 °C for Zn(NH3)2(DNDZ)2, and 149.6 and 150.8 °C for Cu(NH3)2(DNDZ)2, respectively. The impact and friction sensitivities are >17.0 J and 36% for Zn(NH3)2(DNDZ)2, and >10.0 J and 56% for Cu(NH3)2(DNDZ)2, respectively. The two complexes exhibit lower sensitivity than analogous FOX-7 complexes.Two new complexes based on 2-(dinitromethylene)-1,3-diazacyclopentane (DNDZ) were first synthesized and structurally characterized. Zn(NH3)2(DNDZ)2 crystallized in tetragonal crystal system with space group P4(1)2(1)2, but the crystal of Cu(NH3)2(DNDZ)2 is monoclinic with space group of C2/c.

Thermal behaviors of a novel nitrogen-rich energetic compound

Co-reporter:Yan-Feng Li;Lian-Jie Zhai;Kang-Zhen Xu

Journal of Thermal Analysis and Calorimetry 2016 Volume 126( Issue 3) pp:1167-1173

Publication Date(Web):2016 December

DOI:10.1007/s10973-016-5662-9

A new nitrogen-rich energetic material, hydrazinium 3,5-dinitroamino-1,2,4-triazole (HDNAT), was synthesized. Thermal behavior and non-isothermal decomposition kinetics of HDNAT were studied with DSC and TG/DTG methods. The non-isothermal decomposition kinetic equation is \(\frac{{{\text{d}}\alpha }}{{{\text{d}}T}} = \frac{{10^{19.37} }}{\beta }6(1 - \alpha )^{{{2 \mathord{\left/ {\vphantom {2 3}} \right. \kern-0pt} 3}}} [1 - (1 - \alpha )^{{{1 \mathord{\left/ {\vphantom {1 3}} \right. \kern-0pt} 3}}} ]^{{{1 \mathord{\left/ {\vphantom {1 2}} \right. \kern-0pt} 2}}} \exp ( - 188.6 \times 10^{3} /RT)\). Self-accelerating decomposition temperature and critical temperature of thermal explosion of HDNAT are 168.1 and 178.1 °C, respectively. Specific heat capacity of HDNAT was determined with a micro-DSC method and the molar heat capacity is 258.96 J mol−1 K−1 at 298.15 K. Adiabatic time-to-explosion of HDNAT is about 100 s. The impact sensitivity, friction sensitivity, detonation velocity and detonation pressure of HDNAT are >13.1 J, 84 %, 9.0 km s–1 and 36.0 GPa, respectively.

Catalytic action of nano Bi2WO6 on thermal decompositions of AP, RDX, HMX and combustion of NG/NC propellant

Co-reporter:Taotao Wei, Yu Zhang, Kangzhen Xu, Zhaoyu Ren, Hongxu Gao and Fengqi Zhao

RSC Advances 2015 vol. 5(Issue 86) pp:70323-70328

Publication Date(Web):13 Aug 2015

DOI:10.1039/C5RA13257F

Nano Bi2WO6 was prepared by hydrothermal method and characterized by XRD, SEM and EDS. Catalytic decomposition effects of nano-Bi2WO6 on AP, RDX and HMX were studied by DSC method. Nano Bi2WO6 can reduce the decomposition temperature and apparent activation energy of decomposition process. The thermal behaviors of Bi2WO6-DB propellant were studied. The self-accelerating decomposition temperature and critical temperature of thermal explosion are 168.3 and 178.1 °C, respectively. Nano Bi2WO6 used as burning catalyst of NG/NC propellant can greatly increase the burning rate, decrease the pressure exponent and form specific high-pressure “platform” at 16–22 MPa. Nano Bi2WO6 exhibits good application performance in solid propellant.

Catalytic decomposition action of hollow CuFe2O4 nanospheres on RDX and FOX-7

Co-reporter:Yu Zhang, Taotao Wei, Kangzhen Xu, Zhaoyu Ren, Libai Xiao, Jirong Song and Fengqi Zhao

RSC Advances 2015 vol. 5(Issue 92) pp:75630-75635

Publication Date(Web):03 Sep 2015

DOI:10.1039/C5RA12199J

Two hollow CuFe2O4 nanospheres (CuFe2O4-p and CuFe2O4-d) were successfully prepared using a hydrothermal method. CuFe2O4-p has a smaller size and higher BET specific surface area compared to CuFe2O4-d. The catalytic activity of nano-CuO, nano-Fe2O3, physically mixed CuO + Fe2O3, CuFe2O4-p, and CuFe2O4-d on the thermal decomposition of RDX and FOX-7 were comparatively investigated by differential scanning calorimetry (DSC) method. The results showed that CuFe2O4-p and CuFe2O4-d exhibited higher catalytic activity than the others, and the apparent activation energies of decomposition were reduced by 37.7 and 28.4 kJ mol−1 for RDX, 40.1 and 30.5 kJ mol−1 for FOX-7, respectively. The catalytic performance of CuFe2O4-p for the decomposition of RDX and FOX-7 was superior to that of CuFe2O4-d.

Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives

Co-reporter:Qian Sun, Yu Zhang, Kangzhen Xu, Zhaoyu Ren, Jirong Song, and Fengqi Zhao

Journal of Chemical & Engineering Data 2015 Volume 60(Issue 7) pp:2057-2061

Publication Date(Web):June 11, 2015

DOI:10.1021/acs.jced.5b00021

Combustion heats of FOX-7 and its five closed-loop derivatives were determined and the standard molar enthalpies of formation (ΔfH°m) were obtained. The sequence of combustion heat for the six compounds is DNDH > MDNZ > DNDX > DNDZ > DDNI > FOX-7. Combustion heat tends to rise with the increase of the number of C atoms in the molecule. Specific heat capacities were measured, and the standard molar heat capacities of the six compounds are (176.59, 205.41, 207.76, 218.89, 217.76, and 215.40) J·mol–1·K–1, respectively. The specific heat capacity presents an opposite change rule with combustion heat. To the isomers and the introduction of hydroxyl group, the change rule is the same. Moreover, the introduction of hydroxyl group can markedly decrease the combustion heat and specific heat capacity.

Thermolysis, Nonisothermal Decomposition Kinetics, Specific Heat Capacity and Adiabatic Time-to-Explosion of [Cu(NH3)4](DNANT)2 (DNANT= Dinitroacetonitrile)

Co-reporter:Yu Zhang, Hao Wu, Kangzhen Xu, Wantao Zhang, Zhaoyu Ren, Jirong Song, and Fengqi Zhao

The Journal of Physical Chemistry A 2014 Volume 118(Issue 7) pp:1168-1174

Publication Date(Web):January 29, 2014

DOI:10.1021/jp411445h

A new energetic copper complex of dinitroacetonitrile (DNANT), [Cu(NH3)4](DNANT)2, was first synthesized through an unexpected reaction. The thermal decomposition of [Cu(NH3)4](DNANT)2 was studied with DSC and TG/DTG methods. The gas products were analyzed through a TG-FTIR-MS method. The nonisothermal kinetic equation of the exothermic process is dα/dT = 1010.92/β4(1 – α)[−ln(1 – α)]3/4 exp(−1.298 × 105/RT). The self-accelerating decomposition temperature and critical temperature of thermal explosion are 217.9 and 221.0 °C. The specific heat capacity of [Cu(NH3)4](DNANT)2 was determined with a micro-DSC method, and the molar heat capacity is 512.6 J mol–1 K–1 at 25 °C. Adiabatic time-to-explosion of Cu(NH3)4(DNANT)2 was also calculated to be about 137 s.

Thermolysis, specific heat capacity and adiabatic time-to-explosion of 2,3-dihydro-4-nitro-3-(dinitromethylene)-1H-pyrazol-5-amine potassium salt

Co-reporter:Wantao Zhang, Jie Huang, Kangzhen Xu, Ting An, Shihe Yang, Jirong Song, Fengqi Zhao

Journal of Analytical and Applied Pyrolysis 2013 Volume 104() pp:703-706

Publication Date(Web):November 2013

DOI:10.1016/j.jaap.2013.09.012

•The adjacent amino-hydrazino group in AHDNE exhibits high reactivity, and this work is another typical example.•Thermolysis, specific heat capacity and adiabatic time-to-explosion of K(NNMPA) were first studied in detail.•K(NNMPA) exhibits good application performances.2,3-Dihydro-4-nitro-3-(dinitromethylene)-1H-pyrazol-5-amine potassium salt [K(NNMPA)] was first synthesized through an unexpected reaction. Thermal decomposition of K(NNMPA) was studied with TG-FTIR-MS method. The gas products were analyzed. The specific heat capacity of K(NNMPA) was determined with a micro-DSC method and molar heat capacity is 298.9 J mol−1 K−1 at 298.15 K. Adiabatic time-to-explosion of K(NNMPA) was calculated to be about 40 s. K(NNMPA) exhibits lower thermal stability than K(AHDNE), but is relatively less sensitive.

Synthesis and thermal behavior of a new high-energy organic potassium salt

Co-reporter:Kang-Zhen Xu;Xian-Gang Zuo;Hang Zhang

Journal of Thermal Analysis and Calorimetry 2012 Volume 110( Issue 2) pp:585-591

Publication Date(Web):2012 November

DOI:10.1007/s10973-011-1894-x

A new high-energy organic potassium salt, 1-amino-1-hydrazino-2,2-dinitroethylene potassium salt [K(AHDNE)], was synthesized by reacting of 1-amino-1-hydrazino-2,2-dinitroethylene (AHDNE) and potassium hydroxide in methanol aqueous solution. The thermal behavior of K(AHDNE) was studied using DSC and TG/DTG methods and can be divided into three obvious exothermic decomposition processes. The decomposition enthalpy, apparent activation energy and pre-exponential factor of the first decomposition process were −2662.5 J g−1, 185.2 kJ mol−1 and 1019.63 s−1, respectively. The critical temperature of thermal explosion of K(AHDNE) is 171.38 °C. The specific heat capacity of K(AHDNE) was determined using a micro-DSC method, and the molar heat capacity is 208.57 J mol−1 K−1 at 298.15 K. Adiabatic time-to-explosion of K(AHDNE) was also calculated. K(AHDNE) presents higher thermal stability than AHDNE.

Thermal Behaviors of 2-(Dinitromethylene)-1,3-diazacycloheptane (DNDH)

Co-reporter:Lei Lü;Gang Wang;Jinan Luo;Jirong Song;Bozhou Wang;Fengqi Zhao

Chinese Journal of Chemistry 2011 Volume 29( Issue 8) pp:1576-1582

Publication Date(Web):

DOI:10.1002/cjoc.201180283

Abstract

2-(Dinitromethylene)-1,3-diazacycloheptane (DNDH) was prepared by the reaction of 1,1-diamino-2,2-dinitroethylene (FOX-7) with 1,4-diaminoethane in NMP. Thermal decomposition behavior of DNDH was studied under the non-isothermal conditions with DSC method, and presents only one intensely exothermic decomposition process. The kinetic equation of the decomposition reaction is dα/dT=10^33.88×3α^2/3exp(−3.353×10⁵/RT)/β. The critical temperature of thermal explosion is 215.97°C. Specific heat capacity of DNDH was studied with micro-DSC method and theoretical calculation method, and the molar heat capacity is 215.40 J·mol⁻¹·K⁻¹ at 298.15 K. Adiabatic time-to-explosion was calculated to be 92.07 s. DNDH has same thermal stability to FOX-7.

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

Co-reporter:Kangzhen Xu;Min Wang;Hang Zhang;Biao Yan;Jirong Song;Bozhou Wang;Fengqi Zhao

Chinese Journal of Chemistry 2011 Volume 29( Issue 11) pp:2293-2300

Publication Date(Web):

DOI:10.1002/cjoc.201180394

Abstract

A new energetic material, 4,5-diacetoxyl-2-(dinitromethylene)-imidazolidine (DADNI), was synthesized by the reaction of 4,5-dihydroxyl-2-(dinitromethylene)-imidazolidine (DDNI) and acetic anhydride, and characterized by single crystal X-ray diffraction. Crystal data for DADNI are monoclinic, space group C2/c, a=15.9167(3) Å, b=8.6816(4) Å, c=8.5209(3) Å, β=103.294(9)°, V=1145.9(3) Å³, Z=4, µ=0.150 mm⁻¹, F(000)=600, D_c=1.682 g·cm⁻³, R₁=0.0565 and wR₂=0.1649. Thermal decomposition behavior of DADNI was studied and an intensely exothermic process was observed. The kinetic equation of the decomposition reaction is: dα/dT=(10^16.64/β)×4α^3/4exp(−1.582×10⁵/RT). The critical temperature of thermal explosion is 163.76°C. The specific heat capacity of DADNI was studied with micro-DSC method and theoretical calculation method. The molar heat capacity is 343.30 J·mol⁻¹·K⁻¹ at 298.15 K. The adiabatic time-to-explosion of DADNI was calculated to be 87.7 s.

Structural Characterization and Thermal Behavior of 1-Amino-1-methylamino-2,2-dinitroethylene

Co-reporter:Kangzhen Xu;Feng Wang;Yinghui Ren;Wenhong Li;Fengqi Zhao;Chunran Chang;Jirong Song

Chinese Journal of Chemistry 2010 Volume 28( Issue 4) pp:583-588

Publication Date(Web):

DOI:10.1002/cjoc.201090116

Abstract

A novel high energetic material, 1-amino-1-methylamino-2,2-dinitroethylene (AMFOX-7), was synthesized through 1,1-diamino-2,2-dinitroethylene (FOX-7) reacting with methylamine in N-methyl pyrrolidone (NMP) at 80.0°C, and its structure was determined by single crystal X-ray diffraction. The crystal is monoclinic, space group P2₁/m with crystal parameters of a=6.361(3) Å, b=7.462(4) Å, c=6.788(3) Å, β=107.367(9)°, V=307.5(3) Å³, Z=2, µ=0.160 mm⁻¹, F(000)=168, D_c=1.751 g·cm⁻³, R₁=0.0463 and wR₂=0.1102. Thermal decomposition of AMFOX-7 was studied, and the enthalpy, apparent activation energy and pre-exponential constant of the exothermic decomposition reaction are 303.0 kJ·mol⁻¹, 230.7 kJ·mol⁻¹ and 10^21.03 s⁻¹, respectively. The critical temperature of thermal explosion is 245.3°C. AMFOX-7 has higher thermal stability than FOX-7.

Non-isothermal Decomposition Kinetics, Specific Heat Capacity and Adiabatic Time-to-explosion of 1-Amino-1-hydrazino-2,2-dinitroethylene (AHDNE)

Co-reporter:Kangzhen XU;Fengqi ZHAO;Jirong SONG;Chunran CHANG;Meng LI;Yaoyu WANG;Rongzu HU

Chinese Journal of Chemistry 2009 Volume 27( Issue 4) pp:665-671

Publication Date(Web):

DOI:10.1002/cjoc.200990109

Abstract

The thermal behavior and non-isothermal kinetics of the exothermic decomposition reaction of 1-amino-1-hydrazino-2,2-dinitroethylene (AHDNE) were studied with DSC and TG/DTG methods. The kinetic equation obtained is dα/dT=10^19.29(1−α)exp(−1.88×10⁴/T)/β. The critical temperature of thermal explosion is 98.16 °C. The specific heat capacity of AHDNE was determined, and the standard molar specific heat capacity is 211.86 J·mol⁻¹·K⁻¹ at 298.15 K. The adiabatic time-to-explosion of AHDNE was also calculated to be 59.21 s. AHDNE is unstable and has much lower thermostability than 1,1-diamino-2,2-dinitroethylene (FOX-7).

Thermal Behavior of 2-(Dinitromethylene)-1,3-diazacyclopentane

Co-reporter:Kangzhen Xu;Xiaolei Ren;Jirong Song;Fengqi Zhao;Li Ding;Jianhua Yi;Yaoyu Wang

Chinese Journal of Chemistry 2009 Volume 27( Issue 10) pp:1907-1913

Publication Date(Web):

DOI:10.1002/cjoc.200990320

Abstract

A new compound, 2-(dinitromethylene)-1,3-diazacyclopentane (DNDZ), was prepared by the reaction of 1,1-diamino-2,2-dinitroethylene (FOX-7) with 1,2-diaminoethane in N-methylpyrrolidone (NMP). Thermal decomposition of DNDZ was studied under non-isothermal conditions by DSC, TG/DTG methods, and the enthalpy, apparent activation energy and pre-exponential factor of the exothermic decomposition reaction were obtained as 317.13 kJ·mol⁻¹, 269.7 kJ·mol⁻¹ and 10^24.51 s⁻¹, respectively. The critical temperature of thermal explosion was 261.04°C. Specific heat capacity of DNDZ was determined with a micro-DSC method and a theoretical calculation method, and the molar heat capacity was 205.41 J·mol⁻¹·K⁻¹ at 298.15 K. Adiabatic time-to-explosion was calculated to be a certain value between 263–289 s. DNDZ has higher thermal stability than FOX-7.

Preparation, Crystal Structure and Theoretical Calculation of G(FOX-7)

Co-reporter:Kang-Zhen XU;Chun-Ran CHANG;Ji-Rong SONG;Feng-Qi ZHAO;Hai-Xia MA;Xing-Qiang LÜ;Rong-Zu HU

Chinese Journal of Chemistry 2008 Volume 26( Issue 3) pp:495-499

Publication Date(Web):

DOI:10.1002/cjoc.200890093

Abstract

The new compound of [H₂NC(NH₂)₂]⁺(FOX-7)⁻––G(FOX-7) was synthesized. The single crystal structure was determined by an X-ray diffractometer. The crystal belongs to orthorhombic system with space group P-bca and a=1.0428(3) nm, b=0.73099(18) nm, c=2.2253(5) nm, V=1.6963(7) nm³, Z=8, μ=0.145 mm⁻¹, F(000) =864, and D_c1.622 g/cm³. Based on analysis of the molecular structure, the theoretical investigation of G(FOX-7) was carried out with B3LYP, HF and MP2 methods on 6-31+G(d) basis set, and the atomic charge and natural bond orbital analysis were also discussed.

Molecular Structure, Theoretical Calculation and Thermal Behavior of DAG(NTO)

Co-reporter:Chun-Ran CHANG;Kang-Zhen XU;Jie HUANG;Meng LI;Ji-Rong SONG;Hai-Xia MA;Feng-Qi ZHAO

Chinese Journal of Chemistry 2008 Volume 26( Issue 9) pp:1549-1554

Publication Date(Web):

DOI:10.1002/cjoc.200890280

Abstract

A new compound, (NH₂NH)₂CNH₂⁺C₂N₄O₃H⁻ [DAG(NTO)], was prepared by mixing the NaNTO·H₂O aqueous solution and diaminogaunidine hydrochloride aqueous solution. Single crystals suitable for X-ray measurement were obtained by recrystallization from water at room temperature. The crystal belongs to triclinic, space group P-1 with crystal parameters of a=0.6732(3) nm, b=0.6745(3) nm, c=0.9840(4) nm, α=88.309(7)°, β=77.255(6)°, γ=86.520(7)°, V=4.349(3) nm³, Z=2, µ=0.144 mm⁻¹, F(000) =228, and D_c=1.674 g/cm³. The theoretical investigation on DAG(NTO) as a structural unit was carried out by B3LYP, MP2 and HF methods with 6-31+G(d) basis set. The apparent activation energy and pre-exponential constant of the exothermic decomposition reaction of DAG(NTO) are 112.15 kJ·mol⁻¹ and 10^9.603 s⁻¹, respectively. The critical temperature of thermal explosion is 208.6 °C.

Molecular structure, theoretical calculation and thermal behavior of 2-(1,1-dinitromethylene)-1,3-diazepentane

Co-reporter:Kangzhen Xu, Jirong Song, Xin Yang, Chunran Chang, Xingkun Yang, Haixia Ma, Jie Huang, Fengqi Zhao

Journal of Molecular Structure 2008 Volume 891(1–3) pp:340-345

Publication Date(Web):26 November 2008

DOI:10.1016/j.molstruc.2008.04.004

A new compound, 2-(1,1-dinitromethylene)-1,3-diazepentane, was synthesized and its structure was determined by single-crystal X-ray diffraction. The crystal is orthorhombic, space group C2/c with crystal parameters of a = 21.707(9) Å, b = 8.572(3) Å, c = 7.431(3) Å, α = 90°, β = 98.776(12)°, γ = 90°, V = 1366.5(9) Å3, Z = 4, μ = 0.125 mm−1, F(0 0 0) = 536, and Dc = 1.284 g cm−3. The theoretical investigation on the title compound was carried out by B3LYP, MP2 and HF methods with 6-311+G(d) basis set. Thermal decomposition of the title compound was studied under the non-isothermal conditions by DSC and TG/DTG methods. The enthalpy, apparent activation energy and pre-exponential constant of the exothermic decomposition reaction are 317.13 kJmol−1, 269.7 kJ mol−1 and 1024.51 s−1, respectively. The critical temperature of thermal explosion is 261.04 °C.