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Density Function Theory Study on Effects of Different Energetic Substituent Groups and Bridge Groups on Performance of Carbon-Linked Ditetrazole 2N-Oxides 被引量:2
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作者 吴琼 寇波 +2 位作者 张泽武 杭祖圣 朱卫华 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2017年第4期404-410,I0001,共8页
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
关键词 tetrazole N-OXIDE High energy Bridge group Density functional theory
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铜纳米粒子在有机合成中的应用
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作者 王嗣昌 王力婷 +3 位作者 袁铭 张攀 孙妩娟 柯从玉 《中国材料进展》 CAS CSCD 北大核心 2024年第9期839-849,共11页
随着纳米技术的飞速发展,铜纳米粒子因其独特的物理化学性质,如高活性、大比表面积和良好的选择性,在有机合成中展现了广泛的应用前景。讨论了新型铜纳米材料在各种类型有机反应中的应用,包括多组分“一锅法”反应合成药物活性分子、炔... 随着纳米技术的飞速发展,铜纳米粒子因其独特的物理化学性质,如高活性、大比表面积和良好的选择性,在有机合成中展现了广泛的应用前景。讨论了新型铜纳米材料在各种类型有机反应中的应用,包括多组分“一锅法”反应合成药物活性分子、炔-叠氮化合物环加成反应合成三唑和四唑衍生物、醇的选择性氧化反应、硝基的还原反应、C—X(C,N,O)偶联反应(其中C—C偶联包括Mizoroki-Heck、Suzuki-Miyaura、Glaser-Hay等偶联反应;C—N及C—O偶联包括Chan-Lam、Buchwald-Hartwig、Ullmann、Goldberg等偶联反应)。大多数铜纳米粒子催化反应具有反应操作简单、反应条件温和、催化效率高、官能团耐受性好、成本低、反应体系干净且铜催化剂可重复使用等优点。铜纳米粒子在有机合成中的应用将对有机合成方法学产生重要影响,并促进有机铜化学的进一步发展。 展开更多
关键词 纳米铜粒子 有机合成 三唑 四唑 氧化 还原 偶联
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富氮多环含能离子盐的合成和性能
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作者 王喆 尹平 庞思平 《含能材料》 EI CAS CSCD 北大核心 2024年第6期623-630,共8页
以多氨基稠环化合物6,7-二氨基-3亚氨基-[1,2,4]三唑并[1,2,4]三唑连四唑(TATOT-T)为原料,经过高锰酸钾氧化偶联和高氯酸成盐等步骤,合成了一种偶氮桥联的富氮多环含能化合物2,2′-二四唑基-3,6-二氨基-7,7′-偶氮基-[1,2,4]三唑并[1,2... 以多氨基稠环化合物6,7-二氨基-3亚氨基-[1,2,4]三唑并[1,2,4]三唑连四唑(TATOT-T)为原料,经过高锰酸钾氧化偶联和高氯酸成盐等步骤,合成了一种偶氮桥联的富氮多环含能化合物2,2′-二四唑基-3,6-二氨基-7,7′-偶氮基-[1,2,4]三唑并[1,2,4]三唑高氯酸盐(2)。采用傅里叶红外光谱、核磁共振、元素分析、X-射线单晶衍射技术,以及差示扫描量热法(DSC)和热重分析(TG)对化合物2进行结构表征和热性能分析,结合高斯软件计算的生成焓,使用EXPLO5软件计算了其爆轰性能。结果表明,所得化合物2晶体属于单斜晶系,晶体密度为1.750 g·cm^(-3),每个晶胞中包含4个分子,起始热分解温度为232.6℃,理论爆速为8373 m∙s-1,爆压为29.05 GPa,撞击感度为40 J,摩擦感度为360 N,对外界机械刺激钝感,具有良好综合性能。 展开更多
关键词 富氮含能化合物 偶氮桥联 四唑 稠环 稳定性
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4-氨基-3,7-双(1H-四唑-5-基)-[1,2,4]三唑并[5,1-c][1,2,4]三嗪(DTTA)的晶体结构和热稳定性
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作者 杜薇 杨雷 +2 位作者 马卿 段明 苟绍华 《兵器装备工程学报》 CAS CSCD 北大核心 2024年第2期300-307,共8页
为深入研究新型含能材料4-氨基-3,7-双(1H-四唑-5-基)-[1,2,4]三唑并[5,1-c][1,2,4]三嗪(DTTA)的相关性能。采用核磁共振谱(1H NMR、13C NMR)、红外光谱(IR)、高分辨质谱(HRMS)和X-射线单晶衍射仪等分析仪器对化合物的结构进行了表征。... 为深入研究新型含能材料4-氨基-3,7-双(1H-四唑-5-基)-[1,2,4]三唑并[5,1-c][1,2,4]三嗪(DTTA)的相关性能。采用核磁共振谱(1H NMR、13C NMR)、红外光谱(IR)、高分辨质谱(HRMS)和X-射线单晶衍射仪等分析仪器对化合物的结构进行了表征。通过溶剂挥发的方式,在DMSO溶液中得到了DTTA的溶剂化物DTTA·2DMSO的晶体结构。结果表明:DTTA·2DMSO属于单斜晶系,空间群为P 21/n,a=4.630 2(5)?,b=23.278(3)?,c=17.069(2)?,140 K时晶体密度ρ=1.561 g·cm-3。测得其25℃下的粉末密度ρ=1.811 g·cm-3。采用Hirshfeld表面对晶体中各种近相互作用进行了分析,晶体内占主导地位的是N…H&H…N作用,占比高达52.4%。采用热重及差示扫描量热仪联用(TG-DSC)研究了DTTA的热分解性能,分解峰温为287℃。对DTTA的理论爆轰性能进行了研究,计算爆速为8 419 m·s-1,计算爆压为24.8 GPa。采用BAM感度测试仪测试了其冲击感度为24 J,摩擦感度大于360 N。用Kissinger法与Ozawa法分别计算了其活化能EK为200.25 kJ·mol-1,r为0.99,EO为199.38 kJ·mol-1,r为0.99。DTTA的综合性能较优异,可以作为一种有潜力的高能量密度炸药使用。 展开更多
关键词 含能材料 4-氨基-3 7-双(1H-四唑-5-基)-[1 2 4]三唑并[5 1-c][1 2 4]三嗪 晶体结构 热稳定性 Hirshfeld表面分析
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高氮含能材料H_(4)TTP合成工艺优化
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作者 丁倩楠 刘文东 +5 位作者 王小军 徐子帅 李子扬 刘继开 李永祥 申帆帆 《火炸药学报》 EI CAS CSCD 北大核心 2024年第1期29-34,共6页
为了寻求新型高氮含能材料,以2,3-二氨基-2-丁烯二腈(DAMN)为原料,经过氧化缩合、叠氮反应两步法合成了2,3,5,6-四(1H-四唑-5-基)吡嗪(H_(4)TTP);通过傅里叶变换红外光谱(FTIR)、核磁共振、质谱、元素分析对H_(4)TTP进行了表征。在原工... 为了寻求新型高氮含能材料,以2,3-二氨基-2-丁烯二腈(DAMN)为原料,经过氧化缩合、叠氮反应两步法合成了2,3,5,6-四(1H-四唑-5-基)吡嗪(H_(4)TTP);通过傅里叶变换红外光谱(FTIR)、核磁共振、质谱、元素分析对H_(4)TTP进行了表征。在原工艺基础上,以添加稳定剂四丁基溴化铵(TBAB)、改变最终酸度值的方法对原工艺进行改进,在单因素试验基础上,以H_(4)TTP的得率为响应值,用响应面法优化其反应条件,研究了反应温度、反应时间、吡嗪四腈(TCP)与叠氮化钠(NaN_(3))的摩尔比3个因素对叠氮反应的影响,建立了H_(4)TTP的得率与3个相关因素的回归方程,所得模型的R^(2)值为0.9992,证明该回归方程高度拟合。结果表明,叠氮反应较佳工艺条件为:以二甲基亚砜(DMSO)为溶剂,TBAB为稳定剂,2,3,5,6-吡嗪四腈(TCP)与叠氮化钠的摩尔比为1∶4.4,反应温度124℃,反应时间42h、搅拌速率400r/min,H_(4)TTP的得率为89.73%,与模型预测值90.61%基本相符,进一步验证了所选模型的合理性。与原工艺相比,工艺优化后的目标产物H_(4)TTP得率提高7%左右。 展开更多
关键词 有机化学 2 3 5 6-四(1H-四唑-5-基)吡嗪(H_(4)TTP) DAMN 响应面法 高氮含能材料
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含四唑多环自组装含能化合物的合成、晶体结构及性能
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作者 杨雅麟 秦逸枫 +4 位作者 夏江璐 杜慧英 李馨宇 伍波 马丛明 《含能材料》 EI CAS CSCD 北大核心 2024年第6期591-600,共10页
多环富氮含能化合物因其在构建低机械感度、良好热稳定性和高密度新型含能分子方面的独特优势,而备受国内外研究人员关注。研究将四唑环接入稠环中构建新型多环富氮骨架,利用其作为高能有机燃料和氢键供体,进一步与富有氢键受体的氧化... 多环富氮含能化合物因其在构建低机械感度、良好热稳定性和高密度新型含能分子方面的独特优势,而备受国内外研究人员关注。研究将四唑环接入稠环中构建新型多环富氮骨架,利用其作为高能有机燃料和氢键供体,进一步与富有氢键受体的氧化性结构单元HClO_(4)通过非共价键自组装,合成了3种不含结晶水的新型多环自组装含能化合物——7-氨基-6-(2H-四唑-5-基)-吡唑并[1,5‑a]嘧啶高氯酸盐(1),7-氨基-6-(2H-四唑-5-基)-[1,2,4]三唑并[1,5‑a]嘧啶高氯酸盐(2)和2,7-二氨基-6-(2H-四唑-5-基)-[1,2,4]三唑并[1,5‑a]嘧啶高氯酸盐(3)。采用核磁共振谱(H NMR)、X-射线单晶衍射(XRD)分析对其结构进行表征,利用差示扫描量热仪-热重联用(DSC-TG)和BAM法测试其热稳定性和机械感度,并运用Gaussian 09程序和EXPLO5 V6.05.02预测其爆轰性能。结果表明,3种化合物均有较高的晶体密度(密度ρ:1.75~1.86 g·cm^(-3))、良好的热稳定性(热分解起始温度Td:184~260℃)和爆轰性能(爆速v:7343~7570 m·s^(-1);爆压p:21.1~22.8 GPa),优于传统炸药三硝基甲苯(TNT)。其中化合物1(撞击感度IS>40 J,摩擦感度FS=216 N)和化合物3(IS=25 J,FS=240 N)展现出低的机械感度。 展开更多
关键词 自组装含能化合物 多环结构 四唑 高氯酸根 热稳定性
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Nitro-tetrazole based high performing explosives:Recent overview of synthesis and energetic properties 被引量:4
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作者 Saira Manzoor Qamar-un-nisa Tariq +1 位作者 Xin Yin Jian-Guo Zhang 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2021年第6期1995-2010,共16页
Heterocyclic skeleton(Azoles)and different energetic groups containing high performing explosives are highly emerged in recent years to meet the challenging requirements of energetic materials in both military and civ... Heterocyclic skeleton(Azoles)and different energetic groups containing high performing explosives are highly emerged in recent years to meet the challenging requirements of energetic materials in both military and civilian applications with improved performance.For this purpose tetrazole(Azole)is identified as an attractive heterocyclic backbone with energetic functional groups nitro(-NO_(2)),nitrato(-ONO_(2)),nitrimino(-NNO_(2)),and nitramino(eNHeNO_(2))to replace the traditionally used high performing explosives.The tetrazole based compounds having these energetic functional groups demonstrated advanced energetic performance(detonation velocity and pressure),densities,and heat of formation(HOF)and became a potential replacement of traditional energetic compounds such as RDX.This review presents a summary of the recently reported nitro-tetrazole energetic compounds containing poly-nitro,di/mono-nitro,nitrato/nitramino/nitrimino,bridged/bis/di tetrazole and nitro functional groups,describing their preparation methods,advance energetic properties,and further applications as highperforming explosives,especially those reported in the last decade.This review aims to provide a fresh concept for designing nitro-tetrazole based high performing explosives together with major challenges and perspectives. 展开更多
关键词 tetrazole Energetic materials Functional groups HETEROCYCLIC High-performing explosives
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Theoretical Study on the Intermolecular Interactions of Tetrazole Dimers 被引量:1
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作者 ZHOU Su-Qin JU Xue-Hai XIAO He-Ming 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第10期1203-1210,共8页
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
关键词 tetrazole dimer intermolecular interaction DFT natural bond orbital thermodynamic properties
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Synthesis and Characterization of the Tetrazole Analogues of α-Amino Acids 被引量:1
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作者 Yah Min HUO Gen Hu LEI +1 位作者 Yin Mao WEI Xiao Hui ZHENG 《Chinese Chemical Letters》 SCIE CAS CSCD 2006年第12期1537-1539,共3页
The tetrazole analogues have been synthesized from fluorenylmethoxycarbonyl (Fmoc)- protected amino acids by three steps. The structures of the analogues were characterized by HPLC-MS, ^1H NMR and ^13C NMR.
关键词 SYNTHESIS tetrazole amino acid.
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γ-Fe_2O_3:A magnetic separable catalyst for synthesis of 5-substituted 1H-tetrazoles from nitriles and sodium azide 被引量:1
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作者 Gang Qi Yong Dai 《Chinese Chemical Letters》 SCIE CAS CSCD 2010年第9期1029-1032,共4页
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
关键词 γ-Fe2O3:Magnetic separable catalyst tetrazole [2+3]Cycloaddition
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Synthesis and Identification of Some New Tetrazole Derivatives from 4,5-dichloro Imidazole and Study of Their Biological Activity 被引量:1
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作者 Zainab fadhil Shaimaa Adnan 《Journal of Chemistry and Chemical Engineering》 2016年第7期347-352,共6页
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
关键词 AZO Schiffbase tetrazole IMIDAZOLE biological activity.
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Coordination Assemblies of Cd^(Ⅱ)with 5-(Ethylthio)-1H-tetrazole and Halide Ions:Synthesis,Structure,and Luminescent Properties 被引量:1
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作者 陶野 李莜 +3 位作者 姚鹏飞 李海叶 黄富平 边贺东 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第4期640-646,共7页
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
关键词 tetrazole Cd(Ⅱ) complex crystal structure fluorescence properties
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Syntheses,Crystal Structures and Photoluminescent Properties of Two New 1-D d^10 Metal Complexes Based on Tetrazole 1-Acetato Ligand 被引量:1
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作者 卢莹冰 谷亚斌 +2 位作者 龙家婷 谢永荣 柳辉金 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第11期1777-1786,共10页
Two new tetrazole 1-acetato complexes, [Ag(1-tza)(phen)]∞ (1) and [Cd(1- tza)2(2,2'-bipy)]∞ (2) (1-Htza = tetrazole 1-acetato, phen = 1,10-phenanthroline, 2,2'-bipy = 2,2'-bipyridine), have been syn... Two new tetrazole 1-acetato complexes, [Ag(1-tza)(phen)]∞ (1) and [Cd(1- tza)2(2,2'-bipy)]∞ (2) (1-Htza = tetrazole 1-acetato, phen = 1,10-phenanthroline, 2,2'-bipy = 2,2'-bipyridine), have been synthesized by solvothermal synthesis and structurally characterized by elemental analyses, IR spectra and single-crystal X-ray diffraction. Complex 1 shows a 1-D chained structure, while the structure of 2 contains two 1-D chains, which is the first 1-tza-based complex containing three different coordination modes of the 1-tza ligand. The aromatic stacking effects play an important role in the formation of supramolecular frameworks of these two complexes. Photoluminescent studies show that the two complexes exhibit efficient luminescence. In addition, optical diffuse reflectance spectra and thermogravimetric analyses of 1 and 2 have also been investigated. 展开更多
关键词 silver(Ⅰ) cadmium(Ⅱ) crystal structure tetrazole 1-acetato photoluminescence
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Preparation,Crystal Structure,Thermal Decomposition and Explosive Properties of K_2(tza)_2(H_2O) (tza=Tetrazole-1-acetic Acid) 被引量:4
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作者 武碧栋 张国涛 +4 位作者 张同来 杨利 张建国 周遵宁 郁开北 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第3期431-437,共7页
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
关键词 potassium salt tetrazole-1-acetic acid crystal decomposition sensitivity
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Crystal Structures and Photoluminescence of Two New Tetrazole-based Complexes
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作者 陈其湧 郑发鲲 +5 位作者 李艳 邹文强 陈慧芬 丁同勇 郭国聪 吴阿清 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第2期195-199,共5页
The solution reactions of the metal salts with 2,2'-bipyfidine (2,2'-bipy) and ethyl tetrazole-5-carboxylate (Hetzc) afforded two new tetrazole-based complexes M(2,2'-bipy)2(etzc)2 (M=Mn 1, Zn 2), and the... The solution reactions of the metal salts with 2,2'-bipyfidine (2,2'-bipy) and ethyl tetrazole-5-carboxylate (Hetzc) afforded two new tetrazole-based complexes M(2,2'-bipy)2(etzc)2 (M=Mn 1, Zn 2), and their crystal structures were determined by single-crystal X-ray diffraction analyses. Crystallographic data for 1: C28H26MnN12O4, Mr = 649.55, monoclinic, space group C2/c, a= 19.326(15), b = 11.051(6), c = 16.388(13)А,β= 117.38(4)° V= 3108(4) А^3, Z= 4, Dc = 1.388 g/cm^3, F(000) = 1340, R = 0.0557 and wR = 0.1269; and those for 2: C28H26ZnN12O4, Mr = 659.98, monoclinic, space group C2/c, a = 19.173(4), b = 11.006(2), c = 16.266(4) А, β= 118.11(3)°, V= 3027.4(11) А^3, Z = 4, Dc=1.448 g/cm3, F(000) = 1360, R = 0.0428 and wR = 0.1000. The structures of 1 and 2 are isomorphic and consist of isolated neutral mononuclear units. The metal atoms have highly distorted octahedral coordination environments with two N atoms from two etzc ligands and four N atoms from two 2,2'-bipy molecules. The isolated mononuclear units are connected by π…π stacking interactions to generate one-dimensional chains. The thermal stability and photoluminescence have also been discussed. 展开更多
关键词 crystal structure PHOTOLUMINESCENCE tetrazole π-π stacking interactions
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Environmentally friendly, microwave-assisted synthesis of 5-substituted 1H-tetrazoles by recyclable CuO nanoparticles via(3+2) cycloaddition of nitriles and NaN_3
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作者 R. D. Padmaja Sourav Rej Kaushik Chanda 《Chinese Journal of Catalysis》 CSCD 北大核心 2017年第11期1918-1924,共7页
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
关键词 tetrazoleS CuO nanoparticles (3+2) cycloaddition Green chemistry Microwave irradiation
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Synthesis and Crystal Structure of 2-Dehydroabietyl-5-ethylsulfanyl-1,2,3,4-tetrazole 被引量:2
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作者 苏桂发 霍丽妮 +2 位作者 黄婉云 王恒山 潘英明 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第6期693-698,共6页
Six novel tetrazoles were designed, synthesized and characterized by NMR and elemental analysis. 2-Dehydroabietyl-5-ethylsulfanyl-1,2,3,4-tetrazole (4b), C23H34N4S, was structurally determined by single-crystal X-ra... Six novel tetrazoles were designed, synthesized and characterized by NMR and elemental analysis. 2-Dehydroabietyl-5-ethylsulfanyl-1,2,3,4-tetrazole (4b), C23H34N4S, was structurally determined by single-crystal X-ray diffraction. It crystallizes in the orthorhombic system, space group P212121, with a = 7.391(3), b = 12.580(3), c = 24.036(8) A^°, V= 2234.8(13) A^°^3, Z = 4, M, = 398.60, Dc = 1.185 g/cm^3, μ = 0.160 mm^-1, F(000) = 864, the final R = 0.0499 and wR = 0.0638 for 1228 observed reflections with I 〉 2σ(I). There are four rings in the crystal structure, and C(14) adopts the R absolute configuration. In addition, disordered C(19), C(20), C(21), C(22) and C(23) exist in the crystal structure. 展开更多
关键词 2-dehydroabietyl-5-ethylsulfanyl-1 2 3 4-tetrazole synthesis crystal structure structural disorder
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Reaction of Nitrilimines with 2-Aminopicoline, 3-Amino-1,2,4-Triazole, 5-Aminotetrazole and 2-Aminopyrimidine
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作者 Rami Y. Morjan Basam S. Qeshta +3 位作者 Hussein T. Al-Shayyah John M. Gardiner Basam A. Abu-Thaher Adel M. Awadallah 《International Journal of Organic Chemistry》 2014年第3期201-207,共7页
The reaction of picoline derivatives 3-6 with hydrazonoylhalide 1a produced imidazo[1,2-a]pyridines 7-10, while the reaction of the same picoline derivatives with hydrazonoylhalide 1b afforded imidazo[1,2-a]pyridine-2... The reaction of picoline derivatives 3-6 with hydrazonoylhalide 1a produced imidazo[1,2-a]pyridines 7-10, while the reaction of the same picoline derivatives with hydrazonoylhalide 1b afforded imidazo[1,2-a]pyridine-2-ones 11-13. The reaction of 1b, c with 3-amino-1,2,4-triazole 14 produced the acyclic adducts 18 and 19, respectively. Reaction of 1b, 1c with 5-aminotetrazole 20 produced the acyclic products 23 and 24, respectively. Finally, the reaction of 1b with 4, 6-dimethyl-2-aminopyrimidine 27 afforded compound 29 rather than its isomeric structure 28. The structure of the products was confirmed by the different spectroscopic analytical methods including IR, MS, 1HNMR and 13CNMR. 展开更多
关键词 Nitrilimines PICOLINES Imidazo[1 2-a]Pyridine TRIAZOLES tetrazoleS PYRIMIDINES
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Solvent-free preparation of arylaminotetrazole derivatives using aluminum(Ⅲ) hydrogensulfate as an effective catalyst 被引量:1
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作者 Ferydoon Khamooshi Ali Reza Modarresi-Alam 《Chinese Chemical Letters》 SCIE CAS CSCD 2010年第8期892-896,共5页
An efficient and simple method for the preparation of 5-arylamino-1H-tetrazole and 1-aryl-5-amino-1H-tetrazole derivatives is reported using aluminum(Ⅲ) hydrogensulfate(Al(HSO4)3) as an effective heterogeneous ... An efficient and simple method for the preparation of 5-arylamino-1H-tetrazole and 1-aryl-5-amino-1H-tetrazole derivatives is reported using aluminum(Ⅲ) hydrogensulfate(Al(HSO4)3) as an effective heterogeneous catalyst from secondary arylcyanamides. Generally,when the substitution in arylcyanamide is strongly electron-withdrawing the position of equilibrium would shift toward the isomer of 1-aryl-5-amino-1H-tetrazole(B) and as the electron-donating of substituent increased,the position of equilibrium is shifted toward the isomer of 5-arylamino-1H-tetrazole(A).The present methodology offers several advantages,such as excellent yields,short reaction times,easy work-up and greener conditions. 展开更多
关键词 5-Arylamino-1H-tetrazole 1-Aryl-5-amino-1H-tetrazole Secondary arylcyanamide Aluminum(Ⅲ) hydrogensulfate(Al(HSO_4)_3) Heterogeneous catalyst SOLVENT-FREE Solid acid
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Construction of Two Coordination Polymers Based on Two New 5-Substitued Tetrazole-based Ligands: Structures and Luminescent Properties 被引量:1
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作者 LI Tian-Tian ZHENG Sheng-Run 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第2期308-316,169,共10页
Two new coordination polymers(CPs) based on two new tetrazole-based ligands, namely, [Cu(TPP)]n(HTTP = 4-(3-(2 H-tetrazol-5-yl)phenyl)pyridine, 1) and {[Cd_2(TBCA)_2(H_2O)_2]·-H_2O}n(H_2TBCA = 3?-(2 H-tetrazol-5-... Two new coordination polymers(CPs) based on two new tetrazole-based ligands, namely, [Cu(TPP)]n(HTTP = 4-(3-(2 H-tetrazol-5-yl)phenyl)pyridine, 1) and {[Cd_2(TBCA)_2(H_2O)_2]·-H_2O}n(H_2TBCA = 3?-(2 H-tetrazol-5-yl)biphenyl-4-carboxylic acid, 2), were synthesized via solvothermal reactions. Single-crystal X-ray diffraction analysis reveals that compound 1 exhibits a(3,6)-connected rtl network topology based on binuclear secondary building units(SBUs). Compound 2 presents a 2D framework composed of 1D SUBs formed by both carboxyl and tetrazole groups. The 2D network is linked into a 3D framework via various hydrogen bonds. They represent two examples of CPs construct from rigid 5-substitued tetrazole-based ligands with relatively longer spacer. The thermal stabilities and luminescent properties of compounds 1 and 2 were also explored. 展开更多
关键词 tetrazole-based ligand coordination polymer crystal structure solid-state luminescence
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