An efficient route for the synthesis of 5-substituted 1H-tetrazole via[2＋3]cycloaddition of nitriles and sodium azide is reported usingγ-Fe2O3 nanoparticles as a magnetic separable catalyst.Under optimized condition...An efficient route for the synthesis of 5-substituted 1H-tetrazole via[2＋3]cycloaddition of nitriles and sodium azide is reported usingγ-Fe2O3 nanoparticles as a magnetic separable catalyst.Under optimized conditions,the moderate to good yields（71-95%） can be obtained.The catalyst can be easily separated by a magnet and reused for several circles.展开更多
Objective To determine the active components of Eupolyphaga sinensis Walker(Tu Bie Chong)and explore the mechanisms underlying its fracture-healing ability.Methods A modified Einhorn method was used to develop a rat t...Objective To determine the active components of Eupolyphaga sinensis Walker(Tu Bie Chong)and explore the mechanisms underlying its fracture-healing ability.Methods A modified Einhorn method was used to develop a rat tibial fracture model.Progression of bone healing was assessed using radiological methods.Safranin O/fast green and CD31 immunohistochemical staining were performed to evaluate the growth of bone cells and angiogenesis at the fracture site.Methylthiazoletetrazolium blue and wound healing assays were used to analyze cell viability and migration.The Transwell assay was used to explore the invasion capacity of the cells.Tubule formation assays were used to assess the angiogenesis capacity of human vascular endothelial cells(HUVECs).qRT-PCR was used to evaluate the changes in gene transcription levels.Results Tu Bie Chong fraction 3(TF3)significantly shortened the fracture healing time in model rats.X-ray results showed that on day 14,fracture healing in the TF3 treatment group was significantly better than that in the control group(P=.0086).Tissue staining showed that cartilage growth and the number of H-shaped blood vessels at the fracture site of the TF3 treatment group were better than those of the control group.In vitro,TF3 significantly promoted the proliferation and wound healing of MC3T3-E1s and HUVECs(all P<.01).Transwell assays showed that TF3 promoted the migration of HUVECs,but inhibited the migration of MC3T3-E1 cells.Tubule formation experiments confirmed that TF3 markedly promoted the ability of vascular endothelial cells to form microtubules.Gene expression analysis revealed that TF3 significantly promoted the expression of VEGFA,SPOCD1,NGF,and NGFR in HUVECs.In MC3T3-E1 cells,the transcript levels of RUNX2 and COL2A1 were significantly elevated following TF3 treatment.Conclusion TF3 promotes fracture healing by promoting bone regeneration associated with the RUNX2 pathway and angiogenesis associated with the VEGFA pathway.展开更多
Jiu Ai Tu(The Moxa Treatment)from the Song dynasty is the earliest surviving painting that focuses on the subject of acupuncture and moxibustion.This paper takes the medical activities depicted in the artwork as its r...Jiu Ai Tu(The Moxa Treatment)from the Song dynasty is the earliest surviving painting that focuses on the subject of acupuncture and moxibustion.This paper takes the medical activities depicted in the artwork as its research object and systematically analyzes the external treatment methods for abscesses during the Song dynasty reflected in Jiu Ai Tu.By examining the understanding of abscesses during that period,the paper explores the level of development in external medicine techniques.By analyzing the medical awareness and behaviors of patients when facing such severe illnesses,it aims to explore the societal cognition and experiences regarding health and disease.The paper attempts to present the folk medical ecology of the Song dynasty represented by Jiu Ai Tu.展开更多
Two 5-substituted tetrazoles, 5-(2-thienyl)-1,2,3,4-tetrazole (2-THTT) and 5-(4-pyridyl)-1,2,3,4-tetrazole (4-PYTT), as copper corrosion inhibitors in aerated 0.5 M H2SO4 solution were studied by using potentiodynamic...Two 5-substituted tetrazoles, 5-(2-thienyl)-1,2,3,4-tetrazole (2-THTT) and 5-(4-pyridyl)-1,2,3,4-tetrazole (4-PYTT), as copper corrosion inhibitors in aerated 0.5 M H2SO4 solution were studied by using potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and quantum chemical calculation. Polarization curves indicate that inhibition efficiencies of tetrazoles increase with increasing inhibitors concentration. The electrochemical results show that the inhibition efficiency of 2-THTT is higher than that of 4-PYTT. Inhibition efficiency of 2-THTT reached 98.9% at very low concentrations (0.25 mM) by EIS, which makes 2-THTT an efficient inhibitor in aerated 0.5 M H2SO4 solution. The adsorption of 5-substituted tetrazoles on copper surface obeys the Langmuir isotherm. All the computed quantum chemical parameters are found to correlate well with experimental inhibition efficiencies of inhibitors.展开更多
Recyclable CuO nanoparticles were successfully employed to catalyze the microwave‐assisted(3+2)cycloaddition reaction between nitriles and NaN3to efficiently synthesize5‐substituted1H‐tetrazoles.The salient feature...Recyclable CuO nanoparticles were successfully employed to catalyze the microwave‐assisted(3+2)cycloaddition reaction between nitriles and NaN3to efficiently synthesize5‐substituted1H‐tetrazoles.The salient features associated with this protocol are its cost effectiveness,rapid synthesis,stability,reusability,mild reaction conditions without any additives,high tolerance to various functional groups,and excellent yields under microwave irradiation.This environmentally friendly,microwave‐assisted,nanoparticle‐catalyzed synthetic methodology is seen as an alternative to conventional procedures that involve Lewis acid catalysts and a simple operation to the privileged scaffold.展开更多
Zinc chloride is an efficient and safe catalyst in the [3 ＋ 2] cycloaddition reaction of organic nitriles with sodium azide in solventless condition. The corresponding 5-substituted ^1H tetrazoles were obtained under...Zinc chloride is an efficient and safe catalyst in the [3 ＋ 2] cycloaddition reaction of organic nitriles with sodium azide in solventless condition. The corresponding 5-substituted ^1H tetrazoles were obtained under mild conditions. This method can overcome disadvantages such as： the use of toxic metals and expensive reagents, drastic reaction conditions, water sensitivity and the presence of dangerous hydrazoic acid.展开更多
An efficient procedure for the preparation of 1-substituted-1H-1,2,3,4-tetrazoles via a three-component condensation of triethyl orthoformate, amine, and trimethylsilyl azide using inexpensive and environment-friendly...An efficient procedure for the preparation of 1-substituted-1H-1,2,3,4-tetrazoles via a three-component condensation of triethyl orthoformate, amine, and trimethylsilyl azide using inexpensive and environment-friendly FeCl3 as catalyst under solvent-free conditions has been reported. The reaction generates the corresponding 1-substituted tetrazole in excellent yields.展开更多
Based on the parent tetrazole 2N-oxide, six series of novel carbon-linked ditetrazole 2N- oxides with different energetic substituent groups （-NH2, -Na, -NO2, NF2, -NHNO2） and energetic bridge groups （-CH2-, -CH2-C...Based on the parent tetrazole 2N-oxide, six series of novel carbon-linked ditetrazole 2N- oxides with different energetic substituent groups （-NH2, -Na, -NO2, NF2, -NHNO2） and energetic bridge groups （-CH2-, -CH2-CH2-, -NH-, -N=N-, -NH-NH-） were designed. The overall performance and the effects of different energetic substituent groups and energetic bridge groups on the performance were investigated by density functional theory and electrostatic potential methods. The results showed that most of designed compounds have oxygen balance around zero, high heats of formation, high density, high energy, and acceptable sensitivity, indicating that tetrazole N-oxide is a useful parent energetic compound employed for obtaining high energy compounds, even only combined with some very common energetic substituent groups and bridge groups. Comprehensively considering the effects on energy and sensitivity, the -NO2, -NF2, -NH- and-NH-NH- are appropriate substituent groups for combining tetrozale N-oxide to design new energetic compounds, while -NH2, -Na, -CH2-CH2-, and -N=N- are inappropriate.展开更多
The title compound N-（（1-cyclohexyl-lH-tetrazol-5-yl）（5-methyl-l,2,3-thiadia- zol-4-yl） methyl）-4-nitrobenzenamine （C17H20N8O2S, Mr = 400.47） was synthesized via Ugi four- components condensation reaction （U-...The title compound N-（（1-cyclohexyl-lH-tetrazol-5-yl）（5-methyl-l,2,3-thiadia- zol-4-yl） methyl）-4-nitrobenzenamine （C17H20N8O2S, Mr = 400.47） was synthesized via Ugi four- components condensation reaction （U-4CR）, and its structure was characterized by IR, aH NMR, high-resolution mass spectrometry and single-crystal X-ray diffraction. The crystal belongs to orthorhombic, space group Pna21 with a = 20.390（2）, b = 12.9660（14）, c = 6.9399（8） A,β = 90.00°, Z = 4, V= 1834.7（3）A3, Mr = 400.47, Dc = 1.450 g/cm3, μ= 0.210 mm-1, F（000） = 840, R = 0.0348 and wR = 0.0717. X-ray analysis reveals that the dihedral angles formed between the thiadiazole and tetrazole rings, the benzene and tetrazole rings and the thiadiazole and benzene rings are 62.59, 86.73 and 70.07°, respectively. Three intermolecular hydrogen bonds N（1）-H（2）...N（6）, C（4）-H（4B）...O（2） and C（17）-H（17）...N（3） are observed. Bioassay shows that the title compound has antifungal and antivirus activities against tobacco mosaic virus.展开更多
Tetrazole monomers （Ⅰ, Ⅱ） and all of their possible stable dimers （1, 2, 3, 4, 5, 6, 7 and 8） were fully optimized by DFT method at the B3LYP/6-311＋＋G^＊＊ level. Among the eight dimers, there were two 1H-tetr...Tetrazole monomers （Ⅰ, Ⅱ） and all of their possible stable dimers （1, 2, 3, 4, 5, 6, 7 and 8） were fully optimized by DFT method at the B3LYP/6-311＋＋G^＊＊ level. Among the eight dimers, there were two 1H-tetrazole dimers, three 2H-tetrazole dimers and three hetero dimers of 1H-tetrazole and 2H-tetrazole. Vibrational frequencies were calculated to ascertain that each structure was stable （no imaginary frequencies）. The basis set superposition errors （BSSE） are 2.78, 2.28, 2.97, 2.75, 2.74, 2.18, 1.23 and 3.10 kJ/mol, and the zero point energy （ZPE） corrections for the interaction energies are 4.88, 4.18, 3.87, 3.65, 3.54, 3.22, 2.87 and 4.34 kJ/mol for 1, 2, 3, 4, 5, 6, 7 and 8, respectively. After BSSE and ZPE corrections, the greatest corrected intermolecular interaction energy of the dimers is -43.71 kJ/mol. The charge redistribution mainly occurs on the adjacent N-H…N atoms between submolecules. The charge transfer between two subsystems is very small. Natural bond orbital （NBO） analysis was performed to reveal the origin of the interaction. Based on the statistical thermodynamic method, the standard thermodynamic functions, heat capacities （C^0P）, entropies （S^0T） and thermal corrections to enthalpy （H^0T）, and the changes of thermodynamic properties from monomer to dimer in the temperature range of 200.00 K to 700 K have been obtained. 1H-tetrazole monomer can spontaneously turn into two stable dimers at 298.15 K.展开更多
Reactions of 2-（2-benzoimidazolyl）acetonitrile and Na N3 with Zn SO4 or Zn Cl2 in the presence of nicotinic acid in the mixture of Et OH/H2 O afforded a mononuclear compound [Zn（L1）2]（1） and a 1-D polymer [Zn（L...Reactions of 2-（2-benzoimidazolyl）acetonitrile and Na N3 with Zn SO4 or Zn Cl2 in the presence of nicotinic acid in the mixture of Et OH/H2 O afforded a mononuclear compound [Zn（L1）2]（1） and a 1-D polymer [Zn（L1）Cl]n（2）, respectively（L1 = 5-[（benzoimidazolyl）methyl]-1H-tetrazolate）. However, in the similar condition except that imidazole was added instead of nicotinic acid, the reaction afforded a 1-D compound [Zn（L1）2]n（3） featuring triply helical chains via the π-π stacking of ligands. They are characterized by elemental analysis and IR, and their structures have been determined by X-ray crystallography. Thermal stability of these compounds was measured by TGA and their luminescent properties were investigated at room temperature.展开更多
A new energetic compound based on the tetrazole-1-acetic acid （tza） and potassium（I） salt, K2（tza）2（H2O）, was synthesized and characterized by elemental analysis and FT-IR spectrum. Its crystal structure was d...A new energetic compound based on the tetrazole-1-acetic acid （tza） and potassium（I） salt, K2（tza）2（H2O）, was synthesized and characterized by elemental analysis and FT-IR spectrum. Its crystal structure was determined by single-crystal X-ray diffraction analysis. The results show that the crystal belongs to the orthorhombic system, space group Pna21 with a = 1.11972（17） nm, b = 0.46647（7） nm, c = 2.5158（4） nm, V = 1.3140（3） nm3, K2C6H8N8O5, Mr = 350.40 g·mol-1, Dc = 1.771 g·cm^-3, μ（MoKα） = 0.759 mm^-1, F（000） = 712, Z = 4, R = 0.023 and wR = 0.0527 for 2961 observed reflections （I 〉 2σ（I））. The K（I） cation is six-coordinated with four O atoms from three carboxylate groups, one O atom from one H2O molecule and one N atom from tetrazolyl ring, in which each tza is coordinated in a tridentate chelating bridging coordination mode. The thermal decomposition mechanism of the title complex was studied by DSC and TG-DTG techniques. Under nitrogen atmosphere at a heating rate of 10 K·min-1, the thermal decomposition of the complex contains one main exothermic process between 191.7 and 243.8 ℃ in the DSC curve. Its combustion heat was mensurated by oxygen bomb calorimetry. The non-isothermal kinetics parameters were calculated by the Kissinger＇s method and Ozawa-Doyle＇s method, respectively. The sensitivity properties of K2（tza）2（H2O） were also determined with standard methods, which was very sensitive to flame.展开更多
Three cadmium（II）-halide complexes with 5-（ethylthio）-1H-tetrazole（Hett） as ligand, namely [Cd_7Cl_2（ett）_（12）（H_2O）_2]_n（1）, [Cd_2（OH）Br（ett）_2]_n（2） and [Cd_2（OH）I（ett）_2]_n（3）, have been h...Three cadmium（II）-halide complexes with 5-（ethylthio）-1H-tetrazole（Hett） as ligand, namely [Cd_7Cl_2（ett）_（12）（H_2O）_2]_n（1）, [Cd_2（OH）Br（ett）_2]_n（2） and [Cd_2（OH）I（ett）_2]_n（3）, have been hydrothermally synthesized and characterized. Complex 1 was synthesized at pH = 7 and exhibits a 3D supramolecular framework, where the adjacent Cd ions form a tetrahedron unit by ett ligands bridge and the tetrahedron units share vertices to connect each other by ett bridges to form a 2D layer architecture, which is further interlinked by μ_2-Cl to form 3D structures. Complexes 2 and 3 are isostructural, generated at pH = 8.0~9.0, displaying similar 2D networks via ett ligands and different halide ions（Br-in 2, I-in 3, respectively）. In addition, thermal stabilities and luminescent properties of new complexes 1~3 have been studied.展开更多
A number of tetrazoles derivatives were prepared by series of steps, the first step includes react （4,5-dichloroimidazole） with （4-aminoacetophenone） to form 1-（4-（（4,5-dichloro-lH-imidazol-2yl）diazenyl）ethan...A number of tetrazoles derivatives were prepared by series of steps, the first step includes react （4,5-dichloroimidazole） with （4-aminoacetophenone） to form 1-（4-（（4,5-dichloro-lH-imidazol-2yl）diazenyl）ethanone （1）. The second step was （1） reaction with （Amines derivatives） to get Schiff bases （2-7）. The third step was reaction of Shciff base with sodiumazide to form tetrazoles derivatives （8-13）. then study the biological activity for all compounds to word two type of bacteria.展开更多
基金the Jiangsu Province Foundation of Natural Science(No.BK2009678) for the financial support
文摘An efficient route for the synthesis of 5-substituted 1H-tetrazole via[2＋3]cycloaddition of nitriles and sodium azide is reported usingγ-Fe2O3 nanoparticles as a magnetic separable catalyst.Under optimized conditions,the moderate to good yields（71-95%） can be obtained.The catalyst can be easily separated by a magnet and reused for several circles.
基金supported by“the Fundamental Research Funds for the Central Universities”(2020-JYB-ZDGG-054)“Beijing university of Chinese medicine XINAO Award Fund”(2019)Beijing University of Chinese Medicine Scientific Research and Development Fund(2170072220002).
文摘Objective To determine the active components of Eupolyphaga sinensis Walker(Tu Bie Chong)and explore the mechanisms underlying its fracture-healing ability.Methods A modified Einhorn method was used to develop a rat tibial fracture model.Progression of bone healing was assessed using radiological methods.Safranin O/fast green and CD31 immunohistochemical staining were performed to evaluate the growth of bone cells and angiogenesis at the fracture site.Methylthiazoletetrazolium blue and wound healing assays were used to analyze cell viability and migration.The Transwell assay was used to explore the invasion capacity of the cells.Tubule formation assays were used to assess the angiogenesis capacity of human vascular endothelial cells(HUVECs).qRT-PCR was used to evaluate the changes in gene transcription levels.Results Tu Bie Chong fraction 3(TF3)significantly shortened the fracture healing time in model rats.X-ray results showed that on day 14,fracture healing in the TF3 treatment group was significantly better than that in the control group(P=.0086).Tissue staining showed that cartilage growth and the number of H-shaped blood vessels at the fracture site of the TF3 treatment group were better than those of the control group.In vitro,TF3 significantly promoted the proliferation and wound healing of MC3T3-E1s and HUVECs(all P<.01).Transwell assays showed that TF3 promoted the migration of HUVECs,but inhibited the migration of MC3T3-E1 cells.Tubule formation experiments confirmed that TF3 markedly promoted the ability of vascular endothelial cells to form microtubules.Gene expression analysis revealed that TF3 significantly promoted the expression of VEGFA,SPOCD1,NGF,and NGFR in HUVECs.In MC3T3-E1 cells,the transcript levels of RUNX2 and COL2A1 were significantly elevated following TF3 treatment.Conclusion TF3 promotes fracture healing by promoting bone regeneration associated with the RUNX2 pathway and angiogenesis associated with the VEGFA pathway.
基金financed from the grant of the National Social Science Foundation General Project(No.23BZS010)。
文摘Jiu Ai Tu(The Moxa Treatment)from the Song dynasty is the earliest surviving painting that focuses on the subject of acupuncture and moxibustion.This paper takes the medical activities depicted in the artwork as its research object and systematically analyzes the external treatment methods for abscesses during the Song dynasty reflected in Jiu Ai Tu.By examining the understanding of abscesses during that period,the paper explores the level of development in external medicine techniques.By analyzing the medical awareness and behaviors of patients when facing such severe illnesses,it aims to explore the societal cognition and experiences regarding health and disease.The paper attempts to present the folk medical ecology of the Song dynasty represented by Jiu Ai Tu.
文摘Two 5-substituted tetrazoles, 5-(2-thienyl)-1,2,3,4-tetrazole (2-THTT) and 5-(4-pyridyl)-1,2,3,4-tetrazole (4-PYTT), as copper corrosion inhibitors in aerated 0.5 M H2SO4 solution were studied by using potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and quantum chemical calculation. Polarization curves indicate that inhibition efficiencies of tetrazoles increase with increasing inhibitors concentration. The electrochemical results show that the inhibition efficiency of 2-THTT is higher than that of 4-PYTT. Inhibition efficiency of 2-THTT reached 98.9% at very low concentrations (0.25 mM) by EIS, which makes 2-THTT an efficient inhibitor in aerated 0.5 M H2SO4 solution. The adsorption of 5-substituted tetrazoles on copper surface obeys the Langmuir isotherm. All the computed quantum chemical parameters are found to correlate well with experimental inhibition efficiencies of inhibitors.
基金CSIR-Govt of India for funding through Grant No. 01(2913)/17/EMR-II
文摘Recyclable CuO nanoparticles were successfully employed to catalyze the microwave‐assisted(3+2)cycloaddition reaction between nitriles and NaN3to efficiently synthesize5‐substituted1H‐tetrazoles.The salient features associated with this protocol are its cost effectiveness,rapid synthesis,stability,reusability,mild reaction conditions without any additives,high tolerance to various functional groups,and excellent yields under microwave irradiation.This environmentally friendly,microwave‐assisted,nanoparticle‐catalyzed synthetic methodology is seen as an alternative to conventional procedures that involve Lewis acid catalysts and a simple operation to the privileged scaffold.
基金Research Council of K.N.Toosi University of Technology for partial financial support of this work
文摘Zinc chloride is an efficient and safe catalyst in the [3 ＋ 2] cycloaddition reaction of organic nitriles with sodium azide in solventless condition. The corresponding 5-substituted ^1H tetrazoles were obtained under mild conditions. This method can overcome disadvantages such as： the use of toxic metals and expensive reagents, drastic reaction conditions, water sensitivity and the presence of dangerous hydrazoic acid.
文摘An efficient procedure for the preparation of 1-substituted-1H-1,2,3,4-tetrazoles via a three-component condensation of triethyl orthoformate, amine, and trimethylsilyl azide using inexpensive and environment-friendly FeCl3 as catalyst under solvent-free conditions has been reported. The reaction generates the corresponding 1-substituted tetrazole in excellent yields.
基金This work was supported by the Natural Science Foundation of Nanjing Institute of Technology （YKJ201507, CKJA201603） and the Youth Natural Sci- ence Foundation of Jiangsu Province （BK20160774）, and Outstanding Scientific and Technological Innovation Team in Colleges and Universities of Jiangsu Province.
文摘Based on the parent tetrazole 2N-oxide, six series of novel carbon-linked ditetrazole 2N- oxides with different energetic substituent groups （-NH2, -Na, -NO2, NF2, -NHNO2） and energetic bridge groups （-CH2-, -CH2-CH2-, -NH-, -N=N-, -NH-NH-） were designed. The overall performance and the effects of different energetic substituent groups and energetic bridge groups on the performance were investigated by density functional theory and electrostatic potential methods. The results showed that most of designed compounds have oxygen balance around zero, high heats of formation, high density, high energy, and acceptable sensitivity, indicating that tetrazole N-oxide is a useful parent energetic compound employed for obtaining high energy compounds, even only combined with some very common energetic substituent groups and bridge groups. Comprehensively considering the effects on energy and sensitivity, the -NO2, -NF2, -NH- and-NH-NH- are appropriate substituent groups for combining tetrozale N-oxide to design new energetic compounds, while -NH2, -Na, -CH2-CH2-, and -N=N- are inappropriate.
基金funded in part by the NNSFC(20872071)the NSF of Tianjin(10JCZDJC17500)+3 种基金the National Key Project for Basic Research(2010CB126105)National Key Technology Research and Development Program(2011BAE06B02 and 2011BAE06B05)the Foundation of Achievements Transformation and Spreading of Tianjin Agricultural Science and Technology(201002250)the Common Wealth Specialized Research Fund of China Agriculture (nyhyzx3-21,201103016and201003029)
文摘The title compound N-（（1-cyclohexyl-lH-tetrazol-5-yl）（5-methyl-l,2,3-thiadia- zol-4-yl） methyl）-4-nitrobenzenamine （C17H20N8O2S, Mr = 400.47） was synthesized via Ugi four- components condensation reaction （U-4CR）, and its structure was characterized by IR, aH NMR, high-resolution mass spectrometry and single-crystal X-ray diffraction. The crystal belongs to orthorhombic, space group Pna21 with a = 20.390（2）, b = 12.9660（14）, c = 6.9399（8） A,β = 90.00°, Z = 4, V= 1834.7（3）A3, Mr = 400.47, Dc = 1.450 g/cm3, μ= 0.210 mm-1, F（000） = 840, R = 0.0348 and wR = 0.0717. X-ray analysis reveals that the dihedral angles formed between the thiadiazole and tetrazole rings, the benzene and tetrazole rings and the thiadiazole and benzene rings are 62.59, 86.73 and 70.07°, respectively. Three intermolecular hydrogen bonds N（1）-H（2）...N（6）, C（4）-H（4B）...O（2） and C（17）-H（17）...N（3） are observed. Bioassay shows that the title compound has antifungal and antivirus activities against tobacco mosaic virus.
文摘Tetrazole monomers （Ⅰ, Ⅱ） and all of their possible stable dimers （1, 2, 3, 4, 5, 6, 7 and 8） were fully optimized by DFT method at the B3LYP/6-311＋＋G^＊＊ level. Among the eight dimers, there were two 1H-tetrazole dimers, three 2H-tetrazole dimers and three hetero dimers of 1H-tetrazole and 2H-tetrazole. Vibrational frequencies were calculated to ascertain that each structure was stable （no imaginary frequencies）. The basis set superposition errors （BSSE） are 2.78, 2.28, 2.97, 2.75, 2.74, 2.18, 1.23 and 3.10 kJ/mol, and the zero point energy （ZPE） corrections for the interaction energies are 4.88, 4.18, 3.87, 3.65, 3.54, 3.22, 2.87 and 4.34 kJ/mol for 1, 2, 3, 4, 5, 6, 7 and 8, respectively. After BSSE and ZPE corrections, the greatest corrected intermolecular interaction energy of the dimers is -43.71 kJ/mol. The charge redistribution mainly occurs on the adjacent N-H…N atoms between submolecules. The charge transfer between two subsystems is very small. Natural bond orbital （NBO） analysis was performed to reveal the origin of the interaction. Based on the statistical thermodynamic method, the standard thermodynamic functions, heat capacities （C^0P）, entropies （S^0T） and thermal corrections to enthalpy （H^0T）, and the changes of thermodynamic properties from monomer to dimer in the temperature range of 200.00 K to 700 K have been obtained. 1H-tetrazole monomer can spontaneously turn into two stable dimers at 298.15 K.
基金supported by the National Natural Science Foundation of China(21201023)the scientific research fund of Hubei Provincial Education Department(D20131202)
文摘Reactions of 2-（2-benzoimidazolyl）acetonitrile and Na N3 with Zn SO4 or Zn Cl2 in the presence of nicotinic acid in the mixture of Et OH/H2 O afforded a mononuclear compound [Zn（L1）2]（1） and a 1-D polymer [Zn（L1）Cl]n（2）, respectively（L1 = 5-[（benzoimidazolyl）methyl]-1H-tetrazolate）. However, in the similar condition except that imidazole was added instead of nicotinic acid, the reaction afforded a 1-D compound [Zn（L1）2]n（3） featuring triply helical chains via the π-π stacking of ligands. They are characterized by elemental analysis and IR, and their structures have been determined by X-ray crystallography. Thermal stability of these compounds was measured by TGA and their luminescent properties were investigated at room temperature.
基金supported by National Key Laboratory of Science and Technology on Combustion and Explosion (9140C3503010904)the State Key Laboratory of Explosion Science and Technology (No. YBK T 10-05 and ZDKT10-01b)Program for New Century Excellent Talents in University (NCET-10-0051) (CNET-09-0051)
文摘A new energetic compound based on the tetrazole-1-acetic acid （tza） and potassium（I） salt, K2（tza）2（H2O）, was synthesized and characterized by elemental analysis and FT-IR spectrum. Its crystal structure was determined by single-crystal X-ray diffraction analysis. The results show that the crystal belongs to the orthorhombic system, space group Pna21 with a = 1.11972（17） nm, b = 0.46647（7） nm, c = 2.5158（4） nm, V = 1.3140（3） nm3, K2C6H8N8O5, Mr = 350.40 g·mol-1, Dc = 1.771 g·cm^-3, μ（MoKα） = 0.759 mm^-1, F（000） = 712, Z = 4, R = 0.023 and wR = 0.0527 for 2961 observed reflections （I 〉 2σ（I））. The K（I） cation is six-coordinated with four O atoms from three carboxylate groups, one O atom from one H2O molecule and one N atom from tetrazolyl ring, in which each tza is coordinated in a tridentate chelating bridging coordination mode. The thermal decomposition mechanism of the title complex was studied by DSC and TG-DTG techniques. Under nitrogen atmosphere at a heating rate of 10 K·min-1, the thermal decomposition of the complex contains one main exothermic process between 191.7 and 243.8 ℃ in the DSC curve. Its combustion heat was mensurated by oxygen bomb calorimetry. The non-isothermal kinetics parameters were calculated by the Kissinger＇s method and Ozawa-Doyle＇s method, respectively. The sensitivity properties of K2（tza）2（H2O） were also determined with standard methods, which was very sensitive to flame.
基金supported by the National Natural Science Foundation of China(Nos.21361003 and 21461003)the Natural Science Foundation of Guangxi Province(Nos.2016GXNSFFA380010 and 2014GXNSFBA118056)
文摘Three cadmium（II）-halide complexes with 5-（ethylthio）-1H-tetrazole（Hett） as ligand, namely [Cd_7Cl_2（ett）_（12）（H_2O）_2]_n（1）, [Cd_2（OH）Br（ett）_2]_n（2） and [Cd_2（OH）I（ett）_2]_n（3）, have been hydrothermally synthesized and characterized. Complex 1 was synthesized at pH = 7 and exhibits a 3D supramolecular framework, where the adjacent Cd ions form a tetrahedron unit by ett ligands bridge and the tetrahedron units share vertices to connect each other by ett bridges to form a 2D layer architecture, which is further interlinked by μ_2-Cl to form 3D structures. Complexes 2 and 3 are isostructural, generated at pH = 8.0~9.0, displaying similar 2D networks via ett ligands and different halide ions（Br-in 2, I-in 3, respectively）. In addition, thermal stabilities and luminescent properties of new complexes 1~3 have been studied.
文摘A number of tetrazoles derivatives were prepared by series of steps, the first step includes react （4,5-dichloroimidazole） with （4-aminoacetophenone） to form 1-（4-（（4,5-dichloro-lH-imidazol-2yl）diazenyl）ethanone （1）. The second step was （1） reaction with （Amines derivatives） to get Schiff bases （2-7）. The third step was reaction of Shciff base with sodiumazide to form tetrazoles derivatives （8-13）. then study the biological activity for all compounds to word two type of bacteria.
