Co-reporter:Ting Zhang;Ningning Zhao;Jiachen Li;Hujun Gong;Ting An;Fengqi Zhao
RSC Advances (2011-Present) 2017 vol. 7(Issue 38) pp:23583-23590
Publication Date(Web):2017/04/27
DOI:10.1039/C6RA28502C
Superthermites or metastable intermolecular composites (MIC) are well-known for their excellent combustion characteristics in propellants. Herein, superthermites with three Fe2O3 morphologies (rod-like, polyhedral, and olivary) were synthesized. The effects of Al/Fe2O3 on the thermal decomposition property of nitrocellulose (NC) were investigated in detail via differential scanning calorimetry (DSC). The results indicate that the catalytic performances of the superthermites are highly relevant to the specific surface area of their corresponding Fe2O3. Al/Fe2O3 containing rod-like Fe2O3 (Fe2O3(r)) shows a much improved performance compared with other morphological samples. The values of apparent activation energy (Ea) and thermal ignition temperature (Tbeo) of NC-Al/Fe2O3(r) were the lowest. This study could provide some directive reference data for the thermal behavior of nitrocellulose-based superthermites.
Co-reporter:Jie Li;Yao Zhang;Mingyan Yang
RSC Advances (2011-Present) 2017 vol. 7(Issue 53) pp:33364-33372
Publication Date(Web):2017/06/29
DOI:10.1039/C7RA03629A
Two transition metal complexes, [CoL4Cl2]·4MeOH 1 and [NiL4Cl2]·4MeOH 2 (L = (RS)-1-(4-chloro-phenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-ylmethyl)pentane-3-ol), tebuconazole were synthesized and their structures were determined using single crystal X-ray diffraction (XRD). Crystal structural analysis shows that complexes 1 and 2 have similar structures, both with the metal cation lying on a crystallographic inversion center and coordinated with four triazole groups and two chloride anions. The antifungal activities of L and its complexes against four selected plant pathogenic fungi were evaluated. The results show that both complexes have stronger bioactivities than the ligand L and that complex 2 has slightly higher bioactivities than complex 1. To elucidate the mechanisms behind the increased antifungal activities of the title complexes in comparison with L, cumulative release studies in static water and theoretical investigations of the complexes were carried out. The results indicate that there are three factors contributing to the enhanced bioactivities: attractive controlled release properties, synergic interaction between metal cations and L, and improved penetration into the lipid membranes.
Co-reporter:Yulei GuanJing Gao, Yiming Song, Yang Li, Haixia Ma, Jirong Song
The Journal of Physical Chemistry A 2017 Volume 121(Issue 5) pp:
Publication Date(Web):January 24, 2017
DOI:10.1021/acs.jpca.6b11318
The reaction of dimethyl ether (DME) with molecular oxygen has been considered to be the dominant initiation pathway for DME combustion compared to the C–O bond fission. This work presents a detailed mechanism and kinetics investigation for the O2 + DME reaction with theoretical approaches. Using the CCSD(T)/6-311+G(2df,2pd) potential energy surface with the M06-2X/MG3S gradient, Hessian, and geometries, rate constants are evaluated by multistructural canonical variational transition-state theory (MS-CVT) including contributions from hindered rotation and multidimensional tunneling over the temperature range 200–2800 K. The CCSD(T) and QCISD(T) with 6-311+G(2df,2pd) calculations predict a barrier of 190–194 kJ mol–1 for the O2 + DME reaction based on the optimized structures at various levels. It is proposed that there exists a weakly interacting adducts on the product side with subsequent dissociation to the separate HO2 and CH3OCH2 radicals. Torsions in transition state are found to be significantly coupled to generate four conformations whose contributions do influence the rate constant predictions. Variational effects are observed to be significant at high temperatures, while tunneling effect quickly becomes insignificant with temperature. Finally, four-parameter Arrhenius expression 9.14 × 1013(T/300)−3.15 exp[−184.52(T + 110.23)/(T2 + 110.232)] cm3 mol–1 s–1 describes the temperature dependence of MS-CVT rate constants with small-curvature tunneling correction.
Co-reporter:Yan-Ru Yao, Xiang Chen, Yong-Peng Hu, Biao Yan, Yu-Lei Guan, Ji-Rong Song, Hai-Xia Ma
The Journal of Chemical Thermodynamics 2017 Volume 104() pp:67-72
Publication Date(Web):January 2017
DOI:10.1016/j.jct.2016.09.020
•An unsymmetrical tetrazine DAHBTz was synthesized and characterized by XRD.•The Cp,m of DAHBTz was determined by calorimeter and theoretical calculation.•The Cp,m of DAHBTz was 345.68 J·K−1·mol−1 at T = 298.15 K.3-(3,5-Dimethylpyrazol-1-yl)-6-(benzylmethylene) hydrazone-s-tetrazine (DAHBTz) was synthesized and characterized by single crystal X-ray diffraction (XRD). The crystal structure shows that DAHBTz crystallizes in triclinic, space group P-1. The thermal behaviour was studied under non-isothermal condition by DSC method. The specific molar heat capacity (Cp,m) of DAHBTz was determined by a continuous Cp mode of Micro-DSC III and theoretical calculation, and the Cp,m of DAHBTz was 345.68 J·K−1·mol−1 at T = 298.15 K.
Co-reporter:Biao Yan, Hong-Ya Li, Jing Gao, Ai-Min Wang, Guo-Yu Ren, Yan-Jun Li, Hai-Xia Ma
The Journal of Chemical Thermodynamics 2016 Volume 99() pp:82-85
Publication Date(Web):August 2016
DOI:10.1016/j.jct.2016.04.001
•Cp,m of title compounds were determined by calorimeter and theoretical calculation.•Cp,m of diniconazole is higher than that of hexaconazole at T = (283.15 to 353.15) K.Diniconazole and hexaconazole are wide spectrum triazole fungicides with high-efficiency and low toxicity. The specific molar heat capacity (Cp,m) of diniconazole and hexaconazole were determined by a continuous Cp mode of micro-calorimeter and theoretical calculation, their Cp,m values at T = 298.15 K were 381.72 J K−1 mol−1 and 364.66 J K−1 mol−1, respectively. The Cp,m value of diniconazole is higher than that of hexaconazole at temperature from T = (283.15 to 353.15) K.
Co-reporter:Biao Yan, Jie Li, Hong-Ya Li, Jing Gao, Ai-Min Wang, Guo-Yu Ren, Hai-Xia Ma
The Journal of Chemical Thermodynamics 2016 Volume 101() pp:44-48
Publication Date(Web):October 2016
DOI:10.1016/j.jct.2016.05.014
•Myclobutanil belongs to monoclinic system with space group P21/c.•Its low melting point is mainly due to the weak hydrogen bonds and halogen bond.•The Cp,m of myclobutanil was determined by calorimeter and theoretical calculation.•The Cp,m of myclobutanil is 362.78 J·K−1·mol−1 at T = 298.15 K.Myclobutanil is a high-efficiency, low toxicity and wide spectrum triazole fungicide. Its crystal structure was characterised by single-crystal X-ray diffraction, which belongs to monoclinic system with space group P21/c. The molecules are linked by weak hydrogen bonds and halogen bond to from a 3D structure. This is the main reason for its low melting point. The specific molar heat capacity (Cp,m) of myclobutanil was determined by a continuous Cp mode of micro-calorimeter and theoretical calculation, and the Cp,m of myclobutanil was 362.78 J·K−1·mol−1 at T = 298.15 K.
Co-reporter:Biao Yan, Hong-Ya Li, Yu-Lei Guan, Hai-Xia Ma, Ji-Rong Song, Feng-Qi Zhao
The Journal of Chemical Thermodynamics 2016 Volume 103() pp:206-211
Publication Date(Web):December 2016
DOI:10.1016/j.jct.2016.08.018
•Thermal stability ordering: perchlorate > chloride > nitrate.•Cp,m of DNAZ·HNO3 is 348.32 J·K−1·mol−1 at T = 298.15 K.•Cp,m ordering: perchlorate > chloride > nitrate.•Different anions had remarkable contribution to ΔCp,m.3,3-Dinitroazetidinium nitrate (DNAZ·HNO3) was synthesized, its thermal behaviour was studied under a non-isothermal condition by DSC and TG/DTG methods. The apparent activation energy (Ea) and pre-exponential factor (A) for the intense exothermic decomposition process were (112.52 ± 1.37) kJ·mol−1 and (1011.91±0.06) s−1, respectively. The specific molar heat capacity (Cp,m) of DNAZ·HNO3 was determined by a continuous Cp mode of micro-calorimeter, and the Cp,m is 248.32 J·K−1·mol−1 at T = 298.15 K. The self-accelerating decomposition temperature (TSADT), thermal ignition temperature (TTIT) and critical temperature of thermal explosion (Tb) were obtained to evaluate its thermal stability and safety. Its Cp,m, thermal stability and safety were compared with 3,3-dinitroazetidinium perchlorate (DNAZ·HClO4) and 3,3-dinitroazetidinium chloride (DNAZ·HCl).
Co-reporter:Yao Zhang;Jie Li;Guoyu Ren;Baofu Qin
Acta Crystallographica Section C 2016 Volume 72( Issue 6) pp:485-490
Publication Date(Web):
DOI:10.1107/S2053229616007750
Azole compounds have attracted commercial interest due to their high bactericidal and plant-growth-regulating activities. Uniconazole [or 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol] is a highly active 1,2,4-triazole fungicide and plant-growth regulator with low toxicity. The pharmacological and toxicological properties of many drugs are modified by the formation of their metal complexes. Therefore, there is much interest in exploiting the coordination chemistry of triazole pesticides and their potential application in agriculture. However, reports of complexes of uniconazole are rare. A new cobalt(II) complex of uniconazole, namely dichloridotetrakis[1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl-κN4)pent-1-en-3-ol]cobalt(II), [CoCl2(C15H18ClN3O)4], was synthesized and structurally characterized by element analysis, IR spectrometry and X-ray single-crystal diffraction. The crystal structural analysis shows that the CoII atom is located on the inversion centre and is coordinated by four uniconazole and two chloride ligands, forming a distorted octahedral geometry. The hydroxy groups of an uniconazole ligands of adjacent molecules form hydrogen bonds with the axial chloride ligands, resulting in one-dimensional chains parallel to the a axis. The complex was analysed for its antifungal activity by the mycelial growth rate method. It was revealed that the antifungal effect of the title complex is more pronounced than the effect of fungicide uniconazole for Botryosphaeria ribis, Wheat gibberellic and Grape anthracnose.
Co-reporter:Jie Li, Teng Xi, Biao Yan, Mingyan Yang, Jirong Song and Haixia Ma
New Journal of Chemistry 2015 vol. 39(Issue 9) pp:6997-7003
Publication Date(Web):06 Jul 2015
DOI:10.1039/C5NJ00679A
Two Cu(II) complexes, [CuL2Cl2(EtOH)] 1 and [CuL4(NO3)2]·0.5H2O 2 (L = 1-(4-chlorophenoxy)-3,3-dimethyl-1-H(1,2,4-triazole-1-y)-2-butanone, triadimefon) have been synthesized and their structures were determined by single crystal X-ray diffraction (XRD). Crystal structural analysis shows that in complex 1, the copper cation lies on a crystallographic inversion center and is coordinated with two triazole groups, two chloride ligands and an ethanol molecule. In each unit cell, two pairs of adjacent [CuL2Cl2(EtOH)] molecules are linked by O–H⋯Cl hydrogen bonds to form a 2D plane. Complex 2 is octahedral with the metal cation bound to four triazole groups and two nitrate ligands. The geometry is elongated due to the more distant interactions between connecting nitrate O atoms and the Cu cation. The two complexes were screened for antifungal activities against five selected fungi using the mycelial growth rate method. The synergistic interactions between Cu2+ and triadimefon were also investigated by the Wadley approach, and the results reveal that the synergy levels for the ratio 1:4 of the molecular-level mixture of Cu2+ and triadimefon are better than that for the ratio 1:2. To better understand the structure–activity relationship, theoretical investigation of the electronic structure of the metal complexes has been carried out using density function theoretical (DFT) calculations. The results indicated that the Cu cation and the triazole originating from triadimefon are the active sites, and the decrease of the polarity of Cu2+ can contribute to the increased biocidal properties after complexation since it is responsible for the enhanced penetration of the metal complexes into the lipid membranes.
Co-reporter:Jie Li, Teng Xi, Biao Yan, Yulei Guan, Mingyan Yang, Jirong Song and Haixia Ma
New Journal of Chemistry 2015 vol. 39(Issue 12) pp:9550-9556
Publication Date(Web):23 Sep 2015
DOI:10.1039/C5NJ01845E
Four Cu(II) complexes, namely, [CuL2(SO4)(DMF)]n1, [CuL2(CH3COO)2] 2, [CuL4Cl2]·2DMF·3H2O 3 and [CuL4(ClO4)2] 4, (L = ((RS)-1-(4-chloro-phenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-ylmethyl)pentan-3-ol), tebuconazole) have been synthesized and their structures were identified by elemental analysis (EA), infrared (IR) spectroscopy and single crystal X-ray diffraction (XRD). Moreover, the four obtained complexes were screened for antifungal activities against four selected fungi using the mycelial growth rate method. Structural analysis indicates that the different coordination modes of the ligands and counter anions contribute to a one-dimensional polymer chain structure in complex 1 and zero-dimensional mononuclear structures in complexes 2–4. The results of the antifungal activities show that all the complexes synthesized show better antifungal activities than the ligand L. In addition, the mechanism of the increased antifungal activities of the title complexes in comparison with the ligand was discussed preliminarily and the synergistic interaction between Cu2+ and tebuconazole was also investigated by the Wadley approach.
Co-reporter:Teng Xi;Jie Li;Biao Yan;Mingyan Yang;Jirong Song
Acta Crystallographica Section C 2015 Volume 71( Issue 10) pp:889-893
Publication Date(Web):
DOI:10.1107/S2053229615016241
A new CoII complex of diniconazole, namely diaqua[(E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl-κN4)pent-1-en-3-ol]cobalt(II) dinitrate dihydrate, [Co(C15H17Cl2N3O)3(H2O)2](NO3)2·2H2O, was synthesized and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. Crystal structural analysis shows that the centrosymmetric CoII cation is coordinated by four diniconazole ligands and two water molecules, forming a six-coordinated octahedral structure. There are also two free nitrate counter-anions and two additional solvent water molecules in the structure. Intermolecular O—H...O hydrogen bonds link the complex cations into a one-dimensional chain. In addition, the antifungal activity of the complex against Botryosphaeria ribis, Gibberella nicotiancola, Botryosphaeria berengriana and Alternariasolani was studied. The results indicate that the complex shows a higher antifungal activity for Botryosphaeria ribis and Botryosphaeria berengriana than diniconazole, but a lower antifungal activity for Gibberella nicotiancola and Alternariasolani.
Co-reporter:Hong-Ya Li, Biao Yan, Kai-Qi Bai, Huan Liu, Hai-Xia Ma, Ji-Rong Song, Long Yan
The Journal of Chemical Thermodynamics 2015 Volume 91() pp:240-244
Publication Date(Web):December 2015
DOI:10.1016/j.jct.2015.08.004
•The thermal behaviour of ADNAZ was studied by DSC and TG/DTG methods.•The Cp,m of ADNAZ was determined with a continuous Cp mode of micro-calorimeter and theoretical calculation.•The D and P of are (6685.83 ± 3.12) m · s−1 and (18.36 ± 0.02) GPa, respectively.•ADNAZ is more insensitive than DNPDNAZ.N-acetyl-3,3-dinitroazetidine (ADNAZ) is an important precursor for synthesizing new multinitroazetidine energetic compounds. Its thermal behaviour was studied under a non-isothermal condition by DSC and TG/DTG methods, the results show that there are one melting process and one endothermic decomposition process. The specific molar heat capacity (Cp,m) of ADNAZ was determined by a continuous Cp mode of micro-calorimeter and theoretical calculation, and the Cp,m of ADNAZ was 240.37 J · K−1 · mol−1 at T = 298.15 K. The detonation velocity (D) and detonation pressure (P) of ADNAZ were estimated using the nitrogen equivalent equation according to the experimental density, the value of D and P are (6685.83 ± 3.12) m · s−1 and (18.36 ± 0.02) GPa, respectively. The free radical signals of ADNAZ were detected by electron spin resonance (ESR) technique, which is used to estimate its sensitivity.
Co-reporter:Biao Yan, Hong-Ya Li, Ning-Ning Zhao, Hai-Xia Ma, Ji-Rong Song, Feng-Qi Zhao, Rong-Zu Hu
The Journal of Chemical Thermodynamics 2014 Volume 69() pp:152-156
Publication Date(Web):February 2014
DOI:10.1016/j.jct.2013.10.014
•The Ea and A of DNPDNAZ were 172.26 kJ · mol−1 and 1013.15 s−1 respectively.•The Cp,m of DNPDNAZ was determined with a continuous Cp mode of micro-calorimeter and theoretical calculation.•It is reasonable for equation of GT − G298.15 K to added −(T − 298.15) S298.15 K.•The calculated detonation velocity and pressure of DNPDNAZ are 7364.42 m · s−1 and 23.75 GPa, respectively.•DNPDNAZ and TNAZ are almost stable under light and the former is more sensitive than the latter.The thermal behavior of N-2′,4′-dinitrophenyl-3,3-dinitroazetidine (DNPDNAZ) was studied under a non-isothermal conditions by DSC and TG/DTG methods. The apparent activation energy (Ea) and pre-exponential factor (A) of the intense exothermic decomposition reaction of DNPDNAZ were 172.26 kJ · mol−1 and 1013.15 s−1, respectively. The specific molar heat capacity (Cp,m) of DNPDNAZ was determined by a continuous Cp mode of microcalorimetry and theoretical calculation. The detonation velocity (D) and pressure (P) of DNPDNAZ were estimated using the nitrogen equivalent equation according to the experimental density. The free radical signals of DNPDNAZ and 1,3,3-trinitroazetidine (TNAZ) were detected by electron spin resonance (ESR) technique, which is used to estimate their sensitivity.Graphical abstract
Co-reporter:Biao Yan, Hongya Li, Ningning Zhao, Haixia Ma, Jirong Song, Fengqi Zhao, and Rongzu Hu
Journal of Chemical & Engineering Data 2013 Volume 58(Issue 11) pp:3033-3038
Publication Date(Web):October 3, 2013
DOI:10.1021/je400470q
The thermal behavior of 3,3-dinitroazetidinium hydrochloride (DNAZ·HCl) was studied at a nonisothermal condition by differential scanning calorimetric and thermogravimetric/differential thermogravimetric methods. The results show that there is only one intense exothermic decomposition process. Its kinetic parameters of the intense exothermic decomposition process are obtained from analysis of the DSC curves. The apparent activation energy (Ea), pre-exponential factor (A), and the mechanism function (f(α)) are 155.72 kJ·mol–1, 1015.84 s–1 and 3α2/3, respectively. The specific heat capacity (Cp) of DNAZ·HCl was determined with a continuous Cp mode of microcalorimeter. The specific molar heat capacity (Cp,m) of DNAZ·HCl was 205.10 J·mol–1·K–1 at 298.15 K. The self-accelerating decomposition temperature (TSADT), thermal ignition temperature (TTIT), and critical temperatures of thermal explosion (Tb) were obtained to evaluate the thermal stability and safety of DNAZ·HCl. The detonation velocity (D) and detonation pressure (P) of DNAZ·HCl were estimated using the nitrogen equivalent equation according to the experimental density. The stability, safety, and detonation performance of DNAZ·HCl were compared with that of 3,3-dinitroazetidinium 3,5-dinitrosalicylate (DNAZ·HClO4).
Co-reporter:Biao Yan;Ningning Zhao;Tao Mai;Kangzhen Xu
Russian Journal of Physical Chemistry A 2012 Volume 86( Issue 13) pp:1962-1968
Publication Date(Web):2012 December
DOI:10.1134/S0036024412130055
N-Benzoyl-3,3-dinitroazetidine (BDNAZ) has been synthesized and characterized by elemental analysis, FT-IR spectroscopy, 1H NMR and X-ray single crystal diffraction technique. BDNAZ crystallizes in the monoclinic space group P21/c. Its thermal behavior was studied under a non-isothermal condition by DSC and TG/DTG methods, the value of Ea and A of the exothermic decomposition reaction of BDNAZ are 143.19 kJ mol−1 and 1014.34 s−1, respectively. The specific heat capacity of BDNAZ was determined with a continuous Cp mode of micro-calorimeter and theoretical calculation. The adiabatic time-to-explosion was evaluated as 109.9–124.4 s.
Co-reporter:H. X. Ma;N. N. Zhao;B. Yan;Y. L. Guan;J. F. Li
Journal of Structural Chemistry 2012 Volume 53( Issue 3) pp:534-541
Publication Date(Web):2012 May
DOI:10.1134/S0022476612030171
Bis-(3,3-dinitroazetidinyl)-oxamide ((DNAZ-CO)2) is an acyl derivative of 3,3-dinitroazetidine (DNAZ). It is prepared and its crystal structure is determined. The crystal is orthorhombic, Fdd2 space group, a = 13.136(14) Å, b = 19.48(3) Å, c = 10.326(14) Å, V = 2642 (6) Å3, Z = 8. A density functional theory (DFT) method of the Amsterdam Density Functional (ADF) package is used to calculate the geometry, frequencies, and properties. The optimized geometry, frontier orbital energy, and main atomic orbital percentage are obtained. The thermal behavior is studied under a non-isothermal condition by DSC and TG/DTG methods. The apparent activation energy (Ea) and pre-exponential factor (A) of the exothermic decomposition reaction of (DNAZ-CO)2 are 164.10 kJmol−1 and 1013.38 s−1 respectively. The critical temperature of thermal explosion is 272.20°C. The values of ΔS≠, ΔH≠, and ΔG≠ of this reaction are 6.44 Jmol−1·K−1, 163.76 kJmol−1 and 160.34 kJmol−1 respectively.
Co-reporter:Yong Yang, Haixia Ma, Jing Zhuang, and Xun Wang
Inorganic Chemistry 2011 Volume 50(Issue 20) pp:10143-10151
Publication Date(Web):September 16, 2011
DOI:10.1021/ic201104w
An oriented attachment growth process was found for the morphology and shape control of various inorganic materials in solution-based systems. In this Article, a well-defined iron oxide polyhedron was prepared via a simple hydrothermal method. Detailed investigations revealed that the single-crystalline polyhedron evolved from polycrystalline aggregates. The shape and size control of the iron oxide crystals were achieved by simply adjusting the synthesis parameters. The as-prepared products exhibit excellent gas sensing selectivity to ethanol vapor. The gas-sensing ability is closely related to the exposure of high-index facets.
Co-reporter:Haixia Ma, Biao Yan, Junfeng Li, Yinghui Ren, Yongshi Chen, Fengqi Zhao, Jirong Song, Rongzu Hu
Journal of Molecular Structure 2010 Volume 981(1–3) pp:103-110
Publication Date(Web):24 September 2010
DOI:10.1016/j.molstruc.2010.07.036
3,3-Dinitroazetidinium picrate (DNAZ⋅PA) was synthesized by adding 3,3-dinitroazetidine (DNAZ) to picric acid (PA) in methanol, the single crystals suitable for X-ray measurement were obtained by recrystallization at room temperature. The compound crystallises orthorhombic with space group P212121 and crystal parameters of a = 0.7655(1) nm, b = 0.8962(2) nm, c = 2.0507(4) nm, V = 1.4069(5) nm3, Dc = 1.776 g cm−3, Z = 4, F(0 0 0) = 768 and μ = 0.166 mm−1. The thermal behavior of DNAZ⋅PA was studied under a non-isothermal condition by DSC and TG–DTG methods. The kinetic parameters of the first exothermic thermal decomposition process were obtained from analysis of the DSC and TG curves by Kissinger method, Ozawa method and the integral method. The specific heat capacity of DNAZ⋅PA was determined with a continuous Cp mode of micro-calorimeter and the standard mole specific heat capacity was 436.56 J mol−1 K−1 at 298.15 K. Using the relationship of Cp with T and the thermal decomposition parameters, the time of the thermal decomposition from initialization to thermal explosion (adiabatic time-to-explosion) was evaluated to be 40.7 s. The free radical signals of DNAZ⋅PA and 1,3,3-trinitroazetidine (TNAZ) were detected by electron spin resonance (ESR) technique to estimate its sensitivity.
Co-reporter:Haixia MA;Jirong SONG;Ting HUANG;Xingqiang LÜ;Kangzhen XU;Xiaohong SUN
Chinese Journal of Chemistry 2009 Volume 27( Issue 6) pp:1035-1040
Publication Date(Web):
DOI:10.1002/cjoc.200990173
Abstract
Single crystals of 5-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-pentom-3-ol (tebuconazole) were obtained in toluene. The single-crystal X-ray diffraction studies showed that it crystallized in the monoclinic system, with space group P2(1)/c and crystal parameters of a=1.1645(1) nm, b=1.6768(2) nm, c=1.7478(2) nm, β=92.055(2)°, Dc=1.199 g/cm3, Z=4 and F(000) =1312. Density functional theory (DFT) B3LYP was employed to optimize the structure and calculate the frequencies of tebuconazole. The calculated geometrical parameters are close to the corresponding experimental ones. The specific heat capacity of the title compound was determined with continuous Cp mode of a mircocalorimeter. In the determining temperature range from 283 to 353 K, the special heat capacity of the title compound presents good linear relation with temperature. Using the determined relationship of Cp with temperature T, thermodynamic functions (enthalpy, entropy and Gibbs free energy) of the title compound between 283 and 353 K, relative to the standard temperature 298.15 K, were derived through thermodynamic relationship.
Co-reporter:Zhaona Li;Biao Yan;Yulei Guan;Jirong Song
Chinese Journal of Chemistry 2009 Volume 27( Issue 11) pp:2284-2290
Publication Date(Web):
DOI:10.1002/cjoc.200990383
Abstract
DNAZ·NTO was prepared by mixing 3,3-dinitroazetidine (DNAZ) and 3-nitro-1,2,4-triazol-5-one (NTO) in ethanol solution. Single crystals suitable for X-ray measurement were obtained, which belong to monoclinic, space group P21/n with unit cell parameters of a=1.4970(4) nm, b=0.6325(2) nm, c=2.2347(7) nm, β=96.55(1) °, V=2.1022(11) nm3 , Dc=1.752 g·cm−3, F(000) =1136 and Z=8. Based on the analysis of the molecule structure, the theoretical investigation of the title compound was carried out at B3LYP/6-311++G** levels, and the natural atomic charge and natural bond orbital analysis were performed. The interaction between the cation and anion was also discussed. The thermal behavior of DNAZ·NTO was carried out by DSC and TG/DTG techniques. The apparent activation energy (Ea) and pre-exponential constant (A) of the main exothermic decomposition reaction were obtained.
Co-reporter:Hai-Xia Ma, Ji-Rong Song, Rong-Zu Hu, Qing Pan, Yuan Wang
Journal of Analytical and Applied Pyrolysis 2008 Volume 83(Issue 2) pp:145-150
Publication Date(Web):November 2008
DOI:10.1016/j.jaap.2008.07.007
The thermal behavior of 4-amino-1,2,4-triazol-5-one (ATO) was studied under non-isothermal condition by DSC method in a sealed cell of stainless steel. The melting enthalpy and melting entropy of ATO are 21.34 ± 0.49 kJ mol−1 and 46.54 ± 0.30 J mol−1 K−1, respectively. The kinetic parameters were obtained from the analysis of DSC curves by Kissinger method, Ozawa method, the differential method and the integral method. The main exothermic decomposition reaction mechanism of ATO is classified as nucleation and growth, and the kinetic parameters of the reaction are Ea = 119.50 kJ mol−1 and A = 109.03 s−1. The gas products and condensed phase products of the thermal decomposition of ATO were studied on two simultaneous devices of the fast thermolysis reaction cell (gas reaction cell) in situ in conjunction with rapid scan transform infrared spectroscopy (RSFT-IR) and the solid reaction cell in situ. The heat of formation (HOF) for ATO was evaluated by G3 theory. The detonation velocity (D) and detonation pressure (P) were estimated by using the well-known Kamlet–Jacobs equation, based on the theoretical HOF and the determined crystal density.
Co-reporter:Hai-Xia MA;Ji-Rong SONG;Feng-Qi ZHAO;Hong-Xu GAO;Rong-Zu HU
Chinese Journal of Chemistry 2008 Volume 26( Issue 11) pp:1997-2002
Publication Date(Web):
DOI:10.1002/cjoc.200890357
Co-reporter:Haixia Ma, Heming Xiao, Jirong Song, Xuehai Ju, Wei Zhu, Kaibei Yu
Chemical Physics 2008 Volume 344(1–2) pp:79-89
Publication Date(Web):22 February 2008
DOI:10.1016/j.chemphys.2007.11.020
Abstract
4-Amino-1,2,4-triazol-5-one (ATO) was synthesized and single crystals suitable for X-ray measurement were obtained by recrystallization from distilled water at room temperature. The H-bond connections make the molecules of ATO form three-dimensional structure from the structure solution. A density-functional theory method with 6-311++G∗∗ was applied to study the H-bond interactions in the gaseous dimers of ATO. Twelve stable dimers were identified. The corrected binding energy of the most stable dimer (VIII) is predicted to be −53.11 kJ mol−1. The analysis of electron densities at critical bonds also indicates that dimer VIII has the strongest hydrogen bond among all the dimers. At 298.15 K the changes of Gibbs free energies (ΔG) for the dimerization are −2.87 and −9.67 kJ mol−1 for dimers VI and VIII, respectively. These two dimers can be spontaneously produced from the isolated monomer at room temperature. The bulk state of ATO was also studied using density-functional theory within the generalized gradient approximation. The unit cell parameters compare well with experimental data. An analysis of the electronic structure reveals that ATO is probably an insulator since it has a large band gap of 4.66 eV. The electron density in the N–NH2 bond is less than those of other bonds, indicating that it is the weakest bond.
Co-reporter:Xiaoyan Zheng, Junfeng Hui, Hui Li, Chenhui Zhu, Xiufu Hua, Haixia Ma, Daidi Fan
Materials Science and Engineering: C (1 June 2017) Volume 75() pp:
Publication Date(Web):1 June 2017
DOI:10.1016/j.msec.2017.02.103
•A simple and effective hydrothermal method was developed for preparing uniform HAp nanorods with amphiphilic surfaces.•The synthesized amphiphilic HAp nanorods could be dispersed in water, ethyl alcohol or cyclohexane.•The prepared HLC/HAp porous scaffolds had good mechanical properties, biocompatibility and osteoconductive etc.This paper describes a new synthetic strategy and biological application for novel amphiphilic hydroxyapatite (HAp) nanorods. The prepared HAp nanorods were able to be dispersed in water, ethyl alcohol and cyclohexane. The co-anchoring of the multidentate ligands of PEG 20000 and hydrophobic oleic acid (OA) on the rods' surfaces endowed them with excellent amphibious properties. Utilizing amphiphilic HAp nanorods with excellent biocompatibility as the inorganic phase, human-like collagen (HLC) as the organic phase and natural genipin as the cross-linker, optimal HLC/HAp porous scaffolds (HLC: HAp = 1:4, w/w) were fabricated. The compression stress and three-point bending strength of the scaffolds with pore diameters of 150 to 200 μm reached approximately 3.4 MPa and 5.4 MPa, respectively, and their porosity was 77.35 ± 3.75%. Cytological tests showed that HLC/HAp scaffolds could contribute to cell proliferation and differentiation. The results indicated that these novel amphiphilic HAp nanorods can be expected to become recognized as an excellent inorganic material for the porous scaffolds used in repairing bone and related applications.
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