基于3-羧基-5-氨基-1，2，4-三唑的Cd（Ⅱ）配合物的合成、晶体结构及催化性能

三唑类含能配合物在含能材料领域受到广泛关注。利用溶液法合成了一例含能配合物[Cd （Hatzc）₂（H₂O）]（LH1）,其中H₂atzc=3-羧基-5-氨基-1,2,4-三唑,并用X射线单晶衍射、元素分析、红外光谱等手段进行表征。单晶结构分析结果表明LH1属于单斜晶系,空间群为P2₁/n,呈一维链状结构,通过氢键相互作用形成三维超分子结构。LH1的爆速（D=10.4 km·s^-1）、爆压（p=55.2 GPa）、爆轰能量（16.51 kJ·g^-1）和密度（2.363 g·cm^-3）均优于大多数含能配合物。撞击感度（>40 J）和摩擦感度（>360 N）表明LH1对撞击和摩擦的敏感性较低。高氯酸铵（AP）的催化热分解结果表明,在LH1的催化作用下,AP的高温分解峰提前38℃,释放的热量在较短的时间增加0.46 kJ·g^-1,说明LH1对AP热分解具有良好的催化效果。     

Synthesis,Crystal Structure and Antifungal Activity of a New Zn(Ⅱ) Complex Based on 4-(5-(Pyridin-3-yl)-4H-1,2,4-triazol-3-yl) Benzoic Acid

A new complex[Zn(3,4-APT)2(H2 O)4]·8 H2 O(1,3,4-HAPT=4-(5-(pyridin-3-yl)-4 H-1,2,4-triazol-3-yl)benzoic acid)has been prepared and characterized by elemental analysis,X-ray single-crystal diffraction analysis,thermogravimetric analysis and infrared spectrum analysis.Theoretical calculation based on density functional theory(DFT)is also employed to explicate frontier orbitals of 3,4-HAPT.X-ray single-crystal diffraction analysis reveals that 1 belongs to the triclinic system,space group P1 with a=7.5123(3),b=8.6745(3),c=15.2074(6)?,α=78.469(1),β=87.387(1),γ=65.448(1)°,V=882.42(6)?,Z=1,D_c=1.528 g·cm^–3,μ=0.780 mm^–1,M_r=812.09,F(000)=424,the final R=0.0401 and wR=0.1136.Zn(II)ion is coordinated by two N atoms from two 3,4-HAPT as well as four O atoms from four coordinated water molecules,forming a 0D motif with distorted octahedral coordinated geometry.The adjacent 0 D units are linked into a 3 D supramolecular structure through hydrogen bonding interaction.In addition,complex 1 exhibits better antifungal activity against Colletotrichum gloeosporioides Penz than the ligand and metal salt by MIC,MBC tests and Kirby-Bauer disc diffusion method which exhibit potential application in the antifungal fields.     

A New 3d-4f Heterobimetallic Complex Based on 4,4?-Dicarboxybiphenyl Sulfone: Synthesis,Crystal Structure and Antifungal Activity

A new 3 d-4 f heterobimetallic complex [PrCu(sba)_2(Hsba)(H_2 O)_3]·H_2 O(1) based on a versatile ligand H_2 sba(H_2 sba = 4,4?-dicarboxybiphenyl sulfone) was prepared and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy and thermogravimetric analysis. Single-crystal X-ray diffraction indicates that complex 1 belongs to the monoclinic system, space group P2_1/n with a = 12.4642(11), b = 16.0586(16), c = 21.9678(19) ?, β = 92.888(1)o, V = 4391.4(7) ?~3, Z = 4, D_c = 1.800 g·cm~(-3), μ = 1.812 mm-1, M_r = 1190.31, F(000) = 2388, the final R = 0.0663 and wR = 0.1539 for 7737 observed reflections with I 2s(I). Complex 1 exhibits 2D network skeletons which are linked by hydrogen-bonding interactions to give a 3D supramolecular architecture. In addition, the antifungal effects of H_2 sba, metal salts and the title complex have also been studied by disc diffusion method against Colletotrichum gloeosporioides Penz. Complex 1 has better antifungal activity than H_2 sba and the corresponding metal salts. Complex 1 has potential applications in the antifungal activity.     

Synthesis,Crystal Structure and Photoluminescent Property of a New Zn(Ⅱ) Complex Based on 3,4-Bis(2-pyridyl)-5-(4-pyridyl)-1,2,4-triazole

The coordination polymer[Zn_(1.5)(2,2?,4??-tpt)(tpa)_2]_n(2,2?,4??-tpt=3,4-bis(2-pyridyl)-5-(4-pyridyl)-1,2,4-triazole,H_2tpa=terephthalic acid)has been obtained by solution evaporation method and characterized by elemental analysis,IR,TG and single-crystal X-ray diffraction.The title compound crystallizes in the triclinic system,space group P1,with a=10.331(3),b=10.596(1),c=14.966(3)?,β=99.029(0)o,V=1448.86(6)?~3,Z=2,D_c=1.668g/cm~3,μ=1.320 mm~(-1),F(000)=740,R=0.0359 and w R=0.0841 with I2σ(I)).In this polymer,the asymmetric unit contains two crystallographically independent Zn(II)ions in different coordination environments.Zn(1)ion is five-coordinated,forming a distorted tetragonal pyramidal geometry,while the Zn(2)ion is six-coordinated to get a distorted octahedral geometry.Each Zn(II)ion is linked by 2,2?,4??-tpt and H_2tpa ligands,forming an infinite 2D structure.The existence of O(8)–H(8)···O(2)hydrogen bonding interactions leads the 2D chains to generate a 3D structure.In addition,1 shows strong photoluminescent emissions in the solid state at room temperature,so it can be used as potential optical materials.     

Synthesis,Crystal Structure and DNA-Binding Property of a Mn(Ⅱ) Complex Based on 5-(Tri-fluoromethyl)pyridine-2-carboxylic Acid

A new complex Mn(Htpc)_2(H_2O)_2(1, Htpc = 5-(trifluoromethyl)pyridine-2-carboxylic acid) has been synthesized and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. 1 belongs to triclinic system, space group P■ with a = 5.0885(10), b = 6.5574(13), c = 14.016(3) ?, β = 90.67(3)o, V = 436.34(17) ?~3, Z = 1, D_c = 1.793 g·cm~(-3), μ = 0.855 mm~(-1), Mr = 471.18, F(000) = 235, the final R = 0.0454 and wR = 0.1134 for 1998 observed reflections with I 2σ(I). The Mn(Ⅱ) ion is coordinated by two N and two O atoms from two Htpc as well as two O atoms from two coordinated water molecules, forming a 0D motif with distorted octahedral coordinate geometry. The adjacent 0D units are linked into 1D chains through hydrogen bond O(1W)–H(1 WB)···O(2), and via the O(1 W)–H(1 WA)···O(1) hydrogen bond the neighboring 1D chains are connected into a 2D supramolecular layer. Moreover, the interactions between the ligand and its complex with CT-DNA were studied by EtBr fluorescence probe, which suggested that these compounds bind to CT-DNA through an intercalation mode. The binding constants were 0.41 and 0.64 for Htpc and complex 1, respectively. It indicates that the interaction between complex 1 and CT-DNA is stronger than Htpc.