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A new 2D coordination polymer, {[Cd_5(BTC)_2(L)_4(H_2O)_2]_n·2H_2O}_n(1, H_3BTC = 1,3,5-benzenetricarboxylic acid, HL = 3-(2-pyridyl)pyrazole) was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, IR, TGA, fluorescence spectrum and elemental analysis techniques. Complex 1 belongs to the monoclinic system, P2_(1/c) space group, with a = 8.8732(4), b = 17.5179(7), c = 17.8123(7) ?, β = 103.1830(10)°, V = 2695.77(19) ?~3 and Z = 2. It features a 2D network constructed by BTC and L ligand. In addition, we analyzed Natural Bond Orbital(NBO) by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results indicated obvious covalent interactions between the coordinated atoms and Cd(Ⅱ) ion. 相似文献
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Two new coordination polymers, [Zn(bba)_2(bib)]_(2n)(1) and [Co_(0.5)(bba)(bib)_(0.5)]_(2n)(2)(Hbba = 4-bromobenzoic acid, bib = 1,4-bis(imidazol-1-yl)-butane), have been hydrothermally designed and synthesized, and their structures were determined by elemental analyses, IR spectroscopy, TG, fluorescence spectroscopy, X-ray single-crystal and powder diffraction. Complexes 1 and 2 both belong to the monoclinic system and exhibit one-dimensional zigzag chain-like structure. In addition, we analyzed Natural Bond Orbital(NBO) in using the PBE0/LANL2 DZ method built in Gaussian 03 Program. The calculation results indicated the obvious covalent interaction between the coordinated atoms and Zn(Ⅱ), Co(Ⅱ) ions. 相似文献
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通过水热法合成了2个新的金属-有机超分子配合物[Ni(eoba)(phen)(H2O)2]·0.58H2O(1)和[Co(eoba)(phen)]2·H2O(2)(H2boba=4,4''-(乙烷-1,2-二氧基)-二苯甲酸,phen=菲咯啉),并对其进行了元素分析、红外光谱、热重和X射线单晶衍射测定。配合物1和2是同构的,每个配合物都是六配位的,菲咯啉分子上的2个氮原子、4,4''-(乙烷-1,2-二氧基)-二苯甲酸配体上的2个氧原子和2个配位水分子与金属配位。此外,还用高斯03程序PBE0/LANL2DZ方法对配合物1进行了自然键轨道(NBO)分析,计算结果表明配位原子与Ni原子之间存在着共价作用。 相似文献
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通过水热法合成了2个新的金属-有机超分子配合物[CdCl2(L1)]n(1)和[Pb(BDC)0.5(HBDC)(L2)]·2H2O(2)(H2BDC=对苯二甲酸,L1=2-(4-氨基苯酚)-1H-咪唑并[4,5-f]菲咯啉,L2=2-(4-N,N''-二甲基苯)-1H-咪唑并[4,5-f]菲咯啉)。并对其进行了元素分析、红外光谱、热重、荧光光谱和X射线单晶衍射测定。配合物1是一维链状结构,配合物2为零维结构,它们均通过氢键和π-π堆积形成了三维超分子结构。此外,还用高斯09程序PBE0/LANL2DZ方法对配合物1和2进行了自然键轨道(NBO)分析,计算结果表明配位原子与Cd(Ⅱ)、Pb(Ⅱ)离子之间存在着共价作用。 相似文献
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A new polyoxomolybdate compound [Ag 3 (HL) 4 ](PMo 12 O 40)] 1 (HL=3-(2-pyridyl)pyrazole) has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction,elemental analyses,TG and IR spectroscopy.The compound crystallizes in triclinic,space group P1 with a=10.375(3),b=12.076(3),c=13.196(4),α=84.170(4),β=71.961(3),γ=86.326(4)°,V=1563.1(7)3,C 32 H 28 Ag 3 Mo 12 N 12 O 40 P,M r=2726.52,D c=2.897 g/cm 3,μ(MoKα)=3.366 mm 1,F(000)=1284,Z=1,the final R=0.0587 and wR=0.1312 for 4139 observed reflections (I > 2σ(Ⅰ)).X-ray diffraction analyses reveal that the PMo 12 O 40 3clusters in compound 1 are linked by four Ag 3 (HL) 4 3+ units via the terminal oxygen atoms to form a two-dimensional architecture.The symmetrical unit of Ag 3 (HL) 4 3+ exhibits two distinct Ag(Ⅰ) environments:a two-coordinate {AgN 2 } site and a five-coordinate {AgN 3 O 2 } site which links to two molybdate clusters. 相似文献
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A new metal-organic complex [Mn2(PDC)2(bipy)2(H2O)2] (H2PDC = 2,4-pyridine-dicarboxylic acid, bipy = 2,2′-bipyridine) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, TG and single-crystal X-ray diffraction. The compound crystallizes in triclinic, space group P ^-1 with a = 7.376(3), b = 9.990(4), c = 11.950(5) A^°, α= 75.217(5), β = 78.052(5), γ = 70.655(5)°, V = 796.0(5)A^°3, C34HE6Mn2N6O10, Mr = 788.49, De = 1.645 g/cm^3,μ(MoKa) = 0.866 mm^-1, F(000) = 235, Z = 1, the final R = 0.0425 and wR = 0.0700 for 1971 observed reflections (I 〉 2σ(I)). In the crystal structure, the manganese atom is six-coordinated by two carboxylate oxygen atoms from two different PDC ligands, one aqua ligand, and three nitrogen atoms from 2,2′-bipy and PDC ligands, giving a distorted octahedral geometry. It exhibits a three-dimensional supramolecular network defined by O-H…O hydrogen-bonding interactions. 相似文献