Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） me...Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） method at the B3LYP/6-31G＊ level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantum- chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds.展开更多
In this work, 1,4-bis(4-phenyl-1,2,3-triazole)benzene, 1,3-bis(4-phenyl-1,2,3-triazole)propane, bis(1-phenyl-1,2,3-triazole)-methylphenylsilane, and 1-ally-4-phenyl-1,2,3-triazole have been designed and synthesized vi...In this work, 1,4-bis(4-phenyl-1,2,3-triazole)benzene, 1,3-bis(4-phenyl-1,2,3-triazole)propane, bis(1-phenyl-1,2,3-triazole)-methylphenylsilane, and 1-ally-4-phenyl-1,2,3-triazole have been designed and synthesized via Click reaction. Fourier transform infrared spectroscopy(FT-IR) and nuclear magnetic resonance spectroscopy(NMR) were used to confirm the compounds' structures. The effect of silicon atom on the optical properties has also been studied. The UV-vis absorption wavelength of silicon-containing compound is about ca. 10 nm red-shifted when compared with that of other three compounds. The fluorescence emission bands of the compounds in CHCl_3 solutions were observed around ca. 440 nm. And the luminescent coordination compound, namely [AgL1?NO_3?3H_2O]n, based on the ligand 1-allyl-4-phenyl-1,2,3-triazole has been prepared. In addition, this complex exhibits a 1 D chain structure. The crystal structure has been determined by single-crystal X-ray diffraction, and the optical properties have been investigated by fluorescence spectrum. In summary, our work may provide new materials with luminescent property which is potentially useful in material fields.展开更多
In this short review, excerpts from the literature of azo-bridged triazoles(mainly 1,2,4-triazoles), some of their derivatives(chloromethyl,dinitro and trinitro pyrazole substituted ones, etc.) and some of their salts...In this short review, excerpts from the literature of azo-bridged triazoles(mainly 1,2,4-triazoles), some of their derivatives(chloromethyl,dinitro and trinitro pyrazole substituted ones, etc.) and some of their salts, have been presented focusing on the most recent investigations. These classes of compounds, known as high nitrogen compounds, are generally high energy density materials. Therefore, if available some of their ballistic properties were included.展开更多
Reaction of ZnCI2 and 4-amino-3,5-propyl-1,2,4-triazole （dpatrz） or CdC12, NaN3 and dpatrz, in aqueous solution at room temperature yields two neutral clusters： a dinuclear complex [Zn2（dpatrz）2Ch] （I） and a li...Reaction of ZnCI2 and 4-amino-3,5-propyl-1,2,4-triazole （dpatrz） or CdC12, NaN3 and dpatrz, in aqueous solution at room temperature yields two neutral clusters： a dinuclear complex [Zn2（dpatrz）2Ch] （I） and a linear trinuclear complex, [Cd3（dpatrz）4（N3）2Cl4] （II）. Both complexes have been characterized by X-ray single-crystal diffraction, powder XRD, IR, elemental analysis, TG and fluorescence analysis. Complex I crystallizes in orthorhombic, space group Pbca with a = 11.865（2）, b = 14.464（3）, c = 15.985（3） A, V= 2743.4（9） A3, Z = 4, C16H32NsCI4Zn2, Mr = 609.4, Dc = 1.475 g.cm3, p = 2.16 mm-1, F（000） = 1248, GOOF = 1.091, the final R = 0.0295 and wR = 0.0665 for 1999 observed reflections （I 〉 2a（/））. Complex Ⅱcrystallizes in monoclinic, space group P2/c with a = 11.408（2）, b = 15.211（3）, c = 18.152（6） A, fl = 123.75（2）°, V = 2619.1（1） A3, Z = 2, C32H64N22ClaCd3, Mr = 1236.05, Dc = 1.567 g.cm3, p = 1.46 mm-1, F（000） = 1244, GOOF = 1.042, the final R = 0.0444 and wR = 0.0913 for 3466 observed reflections （I 〉 2a（/））. The analysis of X-ray revealed that both structures lie about the inversion centers： complex I adopts two pl,2-triazole bridges linking two Zn（II） ions and II forms a linear trinuclear structure with four μ1,2-triazoles and two/μIA-N3 bridging modes. There are different coordinated geometries for three Cd（II） ions in Ⅱ： one is coordinated with an octahedral environment, and the other two are distorted tetragonal pyramids （r = 0.34）. The hydrogen bonds of C-H...C1 and N-H...C1 lead to the discretes into a 3D supramolecular network in both compounds. The thermal stabilities and photoluminescence behaviors of them were also studied.展开更多
The title compounds 1-（4,5-dihydro-3-phenyl pyridine-1-yl）-2-（1H-1,2,4-triazole-1-yl） ethyl ketones were studied as a corrosion inhibitor in a mild steel in 1 mol /L hydrochloric acid solution using weight loss me...The title compounds 1-（4,5-dihydro-3-phenyl pyridine-1-yl）-2-（1H-1,2,4-triazole-1-yl） ethyl ketones were studied as a corrosion inhibitor in a mild steel in 1 mol /L hydrochloric acid solution using weight loss measurement, potentiodynamic polarization, and electrochemical impedance spectroscopy （EIS）. Results indicated that these compounds had excellent inhibition properties. Polarization curves indicated that the inhibitor behaved mainly as mixed-type inhibitor. The EIS results showed that the charge transfer controlled the corrosion process in the uninhibited and inhibited solutions. Adsorption of the inhibitor on the mild steel surface followed Langmuir＇s adsorption isotherm with negative value of the free energy of adsorption ΔGads^o. The thermodynamic parameters of adsorption were determined and discussed.展开更多
A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysi...A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871（1）, b = 11.468（1）, c = 12.178（1） A, b = 101.291（1）o, V = 941.01（16） A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F（000） = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections（I 〉 2s（I））. The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals（MO） of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing.展开更多
Monocyclic nitrogen-rich 3-(aminomethyl)-4,5-diamine-1,2,4-triazole(1)and fused cyclic 3,7-diamine-6-(aminomethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazole(9)were synthesized through the convenient cyclization reaction f...Monocyclic nitrogen-rich 3-(aminomethyl)-4,5-diamine-1,2,4-triazole(1)and fused cyclic 3,7-diamine-6-(aminomethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazole(9)were synthesized through the convenient cyclization reaction from the readily available reactant.Their energetic salts with high nitrogen content were proved to be rare examples of divalent monocyclic/fused cyclic cationic salts according to the single crystal analyses.The structure of intermediate B was also identified and verified by its trivalent cation crystal 17.5H_2O indirectly.Energetic compounds 2-8 and 10-17 were fully characterized by NMR spectroscopy,infrared spectroscopy,differential scanning calorimetry,elemental analysis.These energetic salts exhibit good thermal stability with decomposition temperatures ranged from 182℃to 245℃.The sensitivity of compounds 2,6,10 and 14 is similar or superior to that of RDX while the others were much more insensitive to mechanical stimulate.Furthermore,detonation velocity of 10(8843 m/s)surpass that of RDX(D=8795 m/s).Considering the high gas production volume(≥808 L/kg)of 2,4,10and 12,constant-volume combustion experiments were conduct to evaluate their gas production capacities specifically.These compounds possess much higher maximum gas-production pressures(P_(max):7.88-10.08 MPa)than the commonly used reagent guanidine nitrate(GN:P_(max)=4.20 MPa),which indicate their strong gas production capacity.展开更多
A series of guanidine salts of 4,4＇-azo-l,2,4-triazol-5-one with guanidine（1）, aminoguanidine（2）, diaminoguanidine（3） and triaminoguanidine（4） was prepared. Compounds 2--4 were characterized by infrared（IR）...A series of guanidine salts of 4,4＇-azo-l,2,4-triazol-5-one with guanidine（1）, aminoguanidine（2）, diaminoguanidine（3） and triaminoguanidine（4） was prepared. Compounds 2--4 were characterized by infrared（IR） spectroscopy, elemental analysis and single-crystal X-ray diffraction. Thermal decomposition processes of compounds 1--4 were investigated by differential scanning calorimetry（DSC）, and all the compounds showed good thermal stability up to 190 ℃. Moreover, these four guanidine salts are more unstable with the increasing number of amino groups. Thermal stability parameters（Te,0 and Tb）and thermodynamic functions（△S≠, △H≠ and △G≠） for compounds 1-4 were calculated. The constant-volume combustion heats（AcU） for compounds 2--4 were determined and tended to increase with the increase of the number of amino groups. The calculated standard molar enthalpies of forma- tion（△ρH0m） of compounds 2-4 are -541.04, -178.67 and-83.08 kJ/mol, respectively. The impact sensitivities results indicate that these four energetic salts are less sensitive than 1,3,5-trinitrotriazacyccohexane（RDX） and 1,3,5,7- tetranitrotetraqza-cyclo-octane（HMX）.展开更多
基金talents in University (NCET-04-0649) the Natural Science Foundation of Shandong Province (Y2006B07,Z2006B01)
文摘Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） method at the B3LYP/6-31G＊ level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantum- chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds.
基金supported by the National Natural Science Foundation of China(No.21274080)
文摘In this work, 1,4-bis(4-phenyl-1,2,3-triazole)benzene, 1,3-bis(4-phenyl-1,2,3-triazole)propane, bis(1-phenyl-1,2,3-triazole)-methylphenylsilane, and 1-ally-4-phenyl-1,2,3-triazole have been designed and synthesized via Click reaction. Fourier transform infrared spectroscopy(FT-IR) and nuclear magnetic resonance spectroscopy(NMR) were used to confirm the compounds' structures. The effect of silicon atom on the optical properties has also been studied. The UV-vis absorption wavelength of silicon-containing compound is about ca. 10 nm red-shifted when compared with that of other three compounds. The fluorescence emission bands of the compounds in CHCl_3 solutions were observed around ca. 440 nm. And the luminescent coordination compound, namely [AgL1?NO_3?3H_2O]n, based on the ligand 1-allyl-4-phenyl-1,2,3-triazole has been prepared. In addition, this complex exhibits a 1 D chain structure. The crystal structure has been determined by single-crystal X-ray diffraction, and the optical properties have been investigated by fluorescence spectrum. In summary, our work may provide new materials with luminescent property which is potentially useful in material fields.
文摘In this short review, excerpts from the literature of azo-bridged triazoles(mainly 1,2,4-triazoles), some of their derivatives(chloromethyl,dinitro and trinitro pyrazole substituted ones, etc.) and some of their salts, have been presented focusing on the most recent investigations. These classes of compounds, known as high nitrogen compounds, are generally high energy density materials. Therefore, if available some of their ballistic properties were included.
基金Supported by the National Natural Science Foundation of China(No.21271121)SRFDP(No.20111401110002)Shanxi Scholarship Council of China(2013-026)
文摘Reaction of ZnCI2 and 4-amino-3,5-propyl-1,2,4-triazole （dpatrz） or CdC12, NaN3 and dpatrz, in aqueous solution at room temperature yields two neutral clusters： a dinuclear complex [Zn2（dpatrz）2Ch] （I） and a linear trinuclear complex, [Cd3（dpatrz）4（N3）2Cl4] （II）. Both complexes have been characterized by X-ray single-crystal diffraction, powder XRD, IR, elemental analysis, TG and fluorescence analysis. Complex I crystallizes in orthorhombic, space group Pbca with a = 11.865（2）, b = 14.464（3）, c = 15.985（3） A, V= 2743.4（9） A3, Z = 4, C16H32NsCI4Zn2, Mr = 609.4, Dc = 1.475 g.cm3, p = 2.16 mm-1, F（000） = 1248, GOOF = 1.091, the final R = 0.0295 and wR = 0.0665 for 1999 observed reflections （I 〉 2a（/））. Complex Ⅱcrystallizes in monoclinic, space group P2/c with a = 11.408（2）, b = 15.211（3）, c = 18.152（6） A, fl = 123.75（2）°, V = 2619.1（1） A3, Z = 2, C32H64N22ClaCd3, Mr = 1236.05, Dc = 1.567 g.cm3, p = 1.46 mm-1, F（000） = 1244, GOOF = 1.042, the final R = 0.0444 and wR = 0.0913 for 3466 observed reflections （I 〉 2a（/））. The analysis of X-ray revealed that both structures lie about the inversion centers： complex I adopts two pl,2-triazole bridges linking two Zn（II） ions and II forms a linear trinuclear structure with four μ1,2-triazoles and two/μIA-N3 bridging modes. There are different coordinated geometries for three Cd（II） ions in Ⅱ： one is coordinated with an octahedral environment, and the other two are distorted tetragonal pyramids （r = 0.34）. The hydrogen bonds of C-H...C1 and N-H...C1 lead to the discretes into a 3D supramolecular network in both compounds. The thermal stabilities and photoluminescence behaviors of them were also studied.
基金the financial of the Knowledge Innovation Program of the Chinese Academy of Sciences as a major guiding project(KZCX2-YW-210)as well as "Eleventh Five-Year" National Scientific and Technological Support Project(2007BAB27B00)
文摘The title compounds 1-（4,5-dihydro-3-phenyl pyridine-1-yl）-2-（1H-1,2,4-triazole-1-yl） ethyl ketones were studied as a corrosion inhibitor in a mild steel in 1 mol /L hydrochloric acid solution using weight loss measurement, potentiodynamic polarization, and electrochemical impedance spectroscopy （EIS）. Results indicated that these compounds had excellent inhibition properties. Polarization curves indicated that the inhibitor behaved mainly as mixed-type inhibitor. The EIS results showed that the charge transfer controlled the corrosion process in the uninhibited and inhibited solutions. Adsorption of the inhibitor on the mild steel surface followed Langmuir＇s adsorption isotherm with negative value of the free energy of adsorption ΔGads^o. The thermodynamic parameters of adsorption were determined and discussed.
基金Supported by the National Natural Science Foundation of China(No.21571118)Shanxi Scholarship Council of China(2013-026)
文摘A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871（1）, b = 11.468（1）, c = 12.178（1） A, b = 101.291（1）o, V = 941.01（16） A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F（000） = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections（I 〉 2s（I））. The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals（MO） of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing.
基金supported by the National Natural Science Foundation of China(No.21875110,22075143)the Science Challenge Project(No.TZ2018004)the Qing Lan Project for the grant。
文摘Monocyclic nitrogen-rich 3-(aminomethyl)-4,5-diamine-1,2,4-triazole(1)and fused cyclic 3,7-diamine-6-(aminomethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazole(9)were synthesized through the convenient cyclization reaction from the readily available reactant.Their energetic salts with high nitrogen content were proved to be rare examples of divalent monocyclic/fused cyclic cationic salts according to the single crystal analyses.The structure of intermediate B was also identified and verified by its trivalent cation crystal 17.5H_2O indirectly.Energetic compounds 2-8 and 10-17 were fully characterized by NMR spectroscopy,infrared spectroscopy,differential scanning calorimetry,elemental analysis.These energetic salts exhibit good thermal stability with decomposition temperatures ranged from 182℃to 245℃.The sensitivity of compounds 2,6,10 and 14 is similar or superior to that of RDX while the others were much more insensitive to mechanical stimulate.Furthermore,detonation velocity of 10(8843 m/s)surpass that of RDX(D=8795 m/s).Considering the high gas production volume(≥808 L/kg)of 2,4,10and 12,constant-volume combustion experiments were conduct to evaluate their gas production capacities specifically.These compounds possess much higher maximum gas-production pressures(P_(max):7.88-10.08 MPa)than the commonly used reagent guanidine nitrate(GN:P_(max)=4.20 MPa),which indicate their strong gas production capacity.
文摘A series of guanidine salts of 4,4＇-azo-l,2,4-triazol-5-one with guanidine（1）, aminoguanidine（2）, diaminoguanidine（3） and triaminoguanidine（4） was prepared. Compounds 2--4 were characterized by infrared（IR） spectroscopy, elemental analysis and single-crystal X-ray diffraction. Thermal decomposition processes of compounds 1--4 were investigated by differential scanning calorimetry（DSC）, and all the compounds showed good thermal stability up to 190 ℃. Moreover, these four guanidine salts are more unstable with the increasing number of amino groups. Thermal stability parameters（Te,0 and Tb）and thermodynamic functions（△S≠, △H≠ and △G≠） for compounds 1-4 were calculated. The constant-volume combustion heats（AcU） for compounds 2--4 were determined and tended to increase with the increase of the number of amino groups. The calculated standard molar enthalpies of forma- tion（△ρH0m） of compounds 2-4 are -541.04, -178.67 and-83.08 kJ/mol, respectively. The impact sensitivities results indicate that these four energetic salts are less sensitive than 1,3,5-trinitrotriazacyccohexane（RDX） and 1,3,5,7- tetranitrotetraqza-cyclo-octane（HMX）.
