首页 > 期刊 > Chinese Journal of Structural Chemistry

  

theoretical chemistry
Structural, Electronic and Optical Properties of Te-Doped GaAs Nanowires: the First Principles Study
Zi-Ping LAN, Xiang-Hai WEI, Hai-Feng WANG, Quan LI, Tao GAO
2016, 35(7): 993-1001  doi: 10.14102/j.cnki.0254-5861.2011-1062
[摘要]  (92) [HTML全文] (92) [PDF 760KB] (92)
摘要:
The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of GaAs NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga (Ef=0.4111 eV) under As-rich conditions of GaAs nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te-Ga-A and 3Te-Ga-D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.
medicinal structural chemistry
Syntheses, Crystal Structures and Antibacterial Activities of Cobalt(Ⅱ) and Manganese(Ⅱ) Complexes with Schiff Base Ligand Derived from Tryptamine
Chao LIU, Jun-Feng NIU, Yang LI, Ji-Gui XU, Xin-Hua LIU
2016, 35(7): 1002-1010  doi: 10.14102/j.cnki.0254-5861.2011-1049
[摘要]  (89) [HTML全文] (89) [PDF 0KB] (89)
摘要:
Two new mononuclear complexes, namely[Co(L)2] (1) and [Mn(L)2] (2) (HL=N-(3-methylsalicylidene)tryptamine), have been synthesized by the reactions of the ligand with cobalt acetate or manganese acetate in anhydrous ethanol. The crystal structures of the complexes were characterized by IR spectrum, elemental analysis, PXRD and single-crystal X-ray diffraction analysis. Complex 1 crystallizes in monoclinic, space group C2/c, with a=23.146(2), b=9.4864(10), c=13.9261(15)Å, β=102.898(2)°, V=2980.6(5)Å3, Z=4, Dc=1.367 g/cm3, F(000)=1284 and μ=0.616 mm-1. Complex 2 crystallizes in monoclinic, space group P21/n, with a=14.807(11), b=13.118(10), c=16.663(13)Å, β=111.237(14)°, V=3017(4)Å3, Z=4, Dc=1.342 g/cm3, F(000)=1276 and μ=0.477 mm-1. The units of complex 1 are linked by intermolecular N-H…π hydrogen bonds into infinite 1D chains, which are further extended into a 3D supramolecular structure by a series of π…π stacking interactions. The units of complex 2 are linked by intermolecular N-H…π hydrogen bonds and C-H…π hydrogen bonds into an infinite 3D supramolecular structure. Meanwhile, the antibacterial activities of the ligand and its complexes have been tested against four kinds of bacteria. The results show that the three compounds all have excellent antibacterial activities and that 1 and 2 possess stronger inhibiting effects against the bacteria than the Schiff base.
Synthesis, Crystal Structure and Biological Activity of 2-((2, 2-Dimethyl-2, 3-dihydrobenzofuran-7-yl)oxy)-N-(3-(furan-2-yl)-1-phenyl-1H-pyrazol-5-yl)acetamide
Jing-Qian HUO, Liu-Yong MA, Zhe ZHANG, Zhi-Jin FAN, Jin-Lin ZHANG, Beryozkina Tetyan, A. Bakulev Vasiliy
2016, 35(7): 1011-1018  doi: 10.14102/j.cnki.0254-5861.2011-1221
[摘要]  (103) [HTML全文] (103) [PDF 0KB] (103)
摘要:
The title compound 2-((2, 2-dimethyl-2, 3-dihydrobenzofuran-7-yl)oxy)-N-(3-(furan-2-yl)-1-phenyl-1H-pyrazol-5-yl) acetamide (C25H23N3O4, Mr=429.46) has been synthesized, and its structure was characterized by 1H-NMR, 13C-NMR, H RMS, and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a=20.6205(18), b=5.2930(5), c=18.9282(17)Å, β=94.089(2)°, V=2060.6(3)Å3, Z=4, Dc=1.384 g/cm3, μ(Mo)=0.71073 mm-1, F(000)=904, R=0.0345 and wR=0.0930. The intramolecular hydrogen bond at N(1)-H(1)…O(2), intermolecular weak interactions at O(3)…H(4) and weak π-π interactions connected the molecules to lead to one-dimensional tapes. Bioassay results indicated that the title compound had moderate herbicidal and fungicidal activities.
A Novel 3-D Zn(II) Coordination Polymer for Inhibiting the Human Osteosarcoma Cells Growth
Fan ZHANG, Hao PENG, Zheng-Hui SHANG, Jie LIANG, Neng RU
2016, 35(7): 1019-1023  doi: 10.14102/j.cnki.0254-5861.2011-1059
[摘要]  (79) [HTML全文] (79) [PDF 0KB] (79)
摘要:
A new three-dimensional Zn(II) coordination polymer, namely[Zn4(bpydb)3(tz)2(H2O)2]n (1), has been synthesized by the self-assembly reactions of Zn(NO3)2·6H2O, bpydbH2, Htz and DMF. Single-crystal X-ray structural analysis reveals that compound 1 features a three-dimensional framework structure and is the first example of Zn-containing coordination polymers based on two kinds of ligands bpydbH2 and Htz. It crystallizes in triclinic, space group P1 with a=14.9953(12), b=17.5335(17), c=20.2381(11)Å, α=115.225(7), β=92.329(5), γ=105.606(8)°, V=4561.9(7)Å3, Z=2, F(000)=1644, Dc=1.177 Mg/m3, Mr=1616.76 and μ=1.098 mm-1. The antitumor activities of compound 1 and its corresponding organic ligands (bpydbH2 and Htz) were investigated for inhibiting human osteosarcoma cells (MG-63 and U-2 OS) growth by MTT assay. It was found that compared with the two ligands, compound 1 exerted rather potent activities against all of these cell lines.
Isolation, Crystal Structure and Na+/K+-ATPase Inhibitory Activity of 1β-Hydroxydigitoxigenin
Yun-Hui XU, Jian XU, Xue-Yang JIANG, Zhi-Hua CHEN, Zi-Jian XIE, Ren-Wang JIANG, Feng FENG
2016, 35(7): 1024-1030  doi: 10.14102/j.cnki.0254-5861.2011-1073
[摘要]  (86) [HTML全文] (86) [PDF 394KB] (86)
摘要:
The title compound 1β-hydroxydigitoxigenin (1) was isolated from the ethanol extract of the roots of Streptocaulon juventas. The crystal structure of 1, C23H34O5·H2O, was determined by Synchrotron X-ray diffraction analysis due to small crystal size (0.14mm×0.04mm×0.01 mm). The crystal belongs to monoclinic, space group P21, with a=7.6624(15), b=13.460(3), c=10.370(2)Å, β=92.40(3)°, V=1068.6(4)Å3, Z=2, Mr=406.50, Dx=1.263 g/cm3, λ(synchrotron)=1.2399Å, μ(synchrotron 1.23990)=0.333 cm-1, F(000)=550, S=1.059, R=0.0625 and wR=0.1687 for 4247 unique reflections, of which 3687 were observed (I>2σ(I)). The asymmetric unit contains one independent molecule of 1 and one water molecule which are connected through hydrogen bonds. The conformation of 1 in crystalline state is in good agreement with the solution structure in methanol as indicated by 1H-NMR analysis. The absolute configuration of 1 could be assigned by referring to the known configuration of the lactone ring at C(17β). In the solid state, intermolecular hydrogen bonds involving carbonyl group in the lactone moiety and the hydroxyl groups in the steroid moiety ester linked adjacent molecules into a three-dimensional network. Compound 1 showed significant inhibition on Na+/K+-ATPase with an IC50 of 2.46 μM, which is stronger thiocarbonylbufalin but weaker than a close analog digitoxigenin, suggesting that a lactone ring is important and the substitution of a hydroxyl group at C(1) is not favored for the inhibition of Na+/K+-ATPase.
organic and inorganic structural chemistry
pH Dependent Supramolecules Based on Co-crystallization of Pyrazine-2,3,5,6-tetracarboxylic Acid with 4,4'-Bipyridine through Intermolecular Hydrogen Bonds
Ying-Xuan MEI, Feng XU, Zhen-Hong WEI, Hu CAI
2016, 35(7): 1031-1037  doi: 10.14102/j.cnki.0254-5861.2011-1005
[摘要]  (85) [HTML全文] (85) [PDF 453KB] (85)
摘要:
Co-crystallization of pztcH4 with 4,4'-bipyridine (4,4'-bipy) in pH=3~4 and 1~2 gave two new binary molecular adducts:[(4,4'-bipyH2)(pztcH2)] (1) and [(4,4'-bipyH2)(pztcH3)(Cl)]·4H2O (2), respectively. Compounds 1 and 2 have been characterized by IR, elemental analysis, NMR and X-ray single-crystal diffraction. Compound 1 crystallizes in triclinic, space group P1 with a=5.7752(12), b=7.9126(16), c=9.4492(19)Å, α=97.49(3), β=107.71(3), γ=94.52(3)°, V=404.62(14)Å3, Z=1, μ=0.137 mm-1, Dc=1.692 Mg/m3, C18H12N4O8, Mr=412.32, F(000)=212, S=1.025, R=0.0360 and wR=0.0973. Compound 2 crystallizes in monoclinic, space group C2/c with a=17.093(3), b=7.7665(16), c=18.414(4)Å, β=113.36(3)°, V=2244.1(8)Å3, Z=4, μ=0.244 mm-1, Dc=1.542 Mg/m3, C18H21ClN4O12, Mr=520.84, F(000)=1080, S=1.021, R=0.0343 and wR=0.0978. In compound 1, pztcH22- anions self-formed 2-D sheets by strong Oacid-H…Oacid hydrogen bonds, which are further extended to form a 3-D supramolecular network bridged with 4,4'-bipy via N-H…Oacid interactions. In compound 2, besides the 1-D chain constructed by pztcH3- itself through strong H-bond Oacid-H…Oacid, the other chain is constructed with 4,4'-bipyH22+, Cl-anion and water molecules by moderate H-bonds and Ow-H…Cl and N-H…Ow. The two chains are linked with μ3-connected water molecules resulting from the combination of strong synthon-assisted H-bonding Oacid-H…Ow to afford an interlaced 3-D network.
Synthesis and Characterization of 8-Chloro-7-(4-(3-chloropropanoyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid
Jian-Yong WEI, Zheng-Hong REN, Yu CHEN, Li FAN, Xing-Ran XU, Da-Cheng YANG
2016, 35(7): 1038-1046  doi: 10.14102/j.cnki.0254-5861.2011-1157
[摘要]  (92) [HTML全文] (92) [PDF 597KB] (92)
摘要:
A new compound 8-chloro-7-(4-(3-chloropropanoyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (II, C20H20Cl2FN3O4, Mr=456.08) was synthesized and characterized by 1H NMR, 13C NMR, HR MS and single-crystal X-ray diffraction. X-ray powder diffraction (XRPD), thermal stabilities, UV-Vis spectrum, photoluminescent properties and absolute quantum yield of compound II were also investigated. The structure demonstrates that the crystal belongs to the triclinic system, space group P1 with a=7.7339(3), b=10.2396(5), c=15.9076(8)Å, α=76.517(4), β=77.609(4), γ=80.320(4)°, V=1187.22(9)Å3, Z=2, Dc=1.514 g/mm3, μ=4.901 mm-1, F(000)=556.0, R=0.0534 and wR=0.1447(I>2σ(I)). The result reveals that fluoroquionolone moiety in this structure stacks with π…π interactions to generate an infinite 1D chain, which can stabilize the whole framework of compound II. Delightfully, preliminary antibacterial activity in vitro against 4 cell strains uncovers that compound II has almost equal strong activity in comparison with Clinafloxacin, but stronger than Norfloxacin. These outcomes provide important information for further exploration of the structure-activity relationship (SAR) of compound II derivatives or analogs.
Synthesis and Crystal Structure of N1-(2-(4-Bromo-2-nitrophenoxy)-2-dimethyl acyloxymethyl)-5-fluorouracil
Zhong JIA, Jing LI, Yang ZHANG, Jing-Si ZHAO, Na XI, Chun-Hong HU, Min-Min HU, Dian HE
2016, 35(7): 1047-1053  doi: 10.14102/j.cnki.0254-5861.2011-1068
[摘要]  (89) [HTML全文] (89) [PDF 380KB] (89)
摘要:
The title compound N1-(2-(4-bromo-2-nitrophenoxy)-2-dimethyl acyloxymethyl)-5-fluorouracil (C15H13BrFN3O7, Mr=446.19) was synthesized and structurally characterized by 1H-NMR, 13C-NMR, ESI-MS and single-crystal X-ray diffraction. The compound crystallizes in triclinic, space group P1, with a=8.3325(6), b=10.1808(13), c=11.8194(16)Å, α=73.194(12), β=72.351(9), γ=89.509(8)°, V=911.2(2)Å3, Z=2, T=300.79(10) K, μ(Cu)=3.578 mm-1, Dc=1.626 g/cm3, F(000)=448.0, GOF=1.060, 5723 reflections measured (8.232≤2θ≤139.592°), 3339 unique (Rint=0.0184, Rsigma=0.0254) which were used in all calculations. The final R=0.0517 (I>2σ(I)) and wR=0.1494 (all data). Hydrogen bonds and π-π interactions together stabilize the structure of the molecule. The preliminary biological test shows that the title compound has good antitumor activity against A549 in vitro and lower toxicity to normal cells.
Synthesis and Crystal Structure of 7-((7S)-7-Aminospiro[2.4]heptan-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-cis-2-fluorocyclopropyl)-4-oxo-1,4-dihydroqun-oline-3-carboxylic Acid Fumaric Acid Monohydra
Hai-Yan SUN, Neng-Fang SHE
2016, 35(7): 1054-1058  doi: 10.14102/j.cnki.0254-5861.2011-1032
[摘要]  (85) [HTML全文] (85) [PDF 415KB] (85)
摘要:
A new compound[C19H19N3O3F2Cl·C4H3O4·H2O] (I), (7-((7S)-7-aminospiro[2.4]heptan-5-yl)-8-chloro-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid fumaric acid monohydrate), was synthesized and structurally characterized by single-crystal X-ray diffraction, 1H NMR, 14C spectra and mass spectra. I crystallizes in monoclinic, space group P21/c with a=8.495(2), b=12.545(3), c=11.832(3)Å, β=103.37(1)°, V=1226.8(5)Å3, Z=2, Mr=543.90, Dc=1.472 g/cm3, F(000)=564, μ=0.225 mm-1, the final R=0.0307 and wR=0.0892 for 6886 observed reflections with I>2σ(I). X-ray diffraction analysis reveals that the quinolinone ring is almost coplanar, and the pyrrole ring adopts an envelope form. Packing of crystal I is constructed and stabilized by the N-H…O, O-H…O and N-H…Cl hydrogen bonds together with C-H…π interations.
materials structural chemistry
Design of Cadmium Hydroxyapatite Hierarchical Structures with Adjustable Morphology by a Template-free Hydrothermal Route
Wen-Fei GUAN, Ting-Jiang YAN, Ying XIAO, Jun TIAN, Wen-Juan LI, Jin-Mao YOU
2016, 35(7): 1059-1069  doi: 10.14102/j.cnki.0254-5861.2011-1063
[摘要]  (82) [HTML全文] (82) [PDF 1429KB] (82)
摘要:
Cadmium hydroxyapatite (Cd-Hap) hierarchical structures with novel morphologies were successfully synthesized via a simple template-free and mild hydrothermal method. By properly monitoring the initial pH value of the reaction solutions, the morphology of the Cd-Hap crystals could be tuned to be bunch-like (consist of nanosized cuboids), quasi peanut-like (consist of nanoparticles) and flower-like (consist of assembled bundles units). On the basis of a series of contrast experiments over time, the probable growth mechanism and fabrication process of the products were proposed. The optical and photocatalytic properties of the obtained Cd-Hap hierarchical structures were firstly investigated. The results showed that pure Cd-Hap could only absorb UV light with wavelength shorter than ~350 nm while hydroxyapatite supported Ag3PO4 composites showed a pronounced photocatalytic activity upon decomposition of methyl orange dye in aqueous solution under visible light irradiation. The support of hydroxyapatite can also greatly reduce the cost of expensive Ag3PO4 photocatalysts in practical applications.
organometallic structural chemistry
Synthesis, Crystal Structure and Fluorescent Property of a Zn(II) Complex with 1,3-Bis(imidazol-1-yl)benzene and 1,3-Benzenedicarboxylate
Chun-Li ZHANG, He-Gen ZHENG
2016, 35(7): 1070-1076  doi: 10.14102/j.cnki.0254-5861.2011-1003
[摘要]  (104) [HTML全文] (104) [PDF 484KB] (104)
摘要:
A novel zinc complex[Zn(BIB)(bdc)]n (1, BIB=1,3-bis(imidazol-1-yl)benzene, bdc=1,3-benzenedicarboxylate) has been synthesized in solvothermal conditions. The title complex was characterized by elemental analysis, IR spectra, thermal analysis, single-crystal and powder X-ray diffraction. The result proved that the alliance of BIB and aromatic carboxylic acids is good for the diversity of getatable structure. Complex 1 crystallizes in the monoclinic system of P2/c space group with a=11.5591(10), b=9.6239(8), c=33.727(3)Å, β=103.816(3)°, V=3643.4(5)Å3, Z=8, μ=1.385 mm-1, F(000)=1792, Dc=1.603 g/cm3 and Mr=439.72 g/mol. Additionally, luminescent properties of complex 1 are also investigated and it shows good fluorescence.
Two Near-infrared Emissive Lanthanide-based Metal-organic Complexes Constructed from Efficient Energy Transfer Ligand
Shu-Zhi ZOU, Shao-Wu DU
2016, 35(7): 1077-1084  doi: 10.14102/j.cnki.0254-5861.2011-0709
[摘要]  (81) [HTML全文] (81) [PDF 574KB] (81)
摘要:
Utilizing two polycarboxylic acids as primary ligands and 1, 10-phenanthrolion as an auxiliary ligand in the existence of lanthanide nitrates, two lanthanide-based complexes formulated as[Nd4(2, 6-pydcOH)6(Phen)4(H2O)2](H2O)2 (1) and [Yb2(m-BDC)3(Phen)2]n (2) (2, 6-H2pydcOH=4-hydroxypyridine-2, 6-dicarboxylic acid, m-H2BDC=isophthalic acid, Phen=1, 10-phenanthroline) have been solvothermally synthesized. They have been fully characterized by satisfactory elemental analysis, FT-IR spectra, TGA and single-crystal X-ray diffraction. Single-crystal X-ray diffraction study reveals that 1 has a zero-dimensional structure and 2 exhibits a rare cds topological net structure. Compounds 1 and 2 exhibit strong characteristic emissions of Nd(III) and Yb(III) ions in the near-infrared (NIR) region.
Mononuclear and Dinuclear Yttrium Complexes Supported by Pyrrolide Ligands: Syntheses, Structures and Catalytic Behaviors towards the Ring-opening Polymerization of ε-Caprolactone
Hao PEI, Ning LU, Wei LIU, Yan-Mei CHEN, Bing WU, Hai-Yan LI, Ya-Hong LI, Wu LI
2016, 35(7): 1085-1092  doi: 10.14102/j.cnki.0254-5861.2011-0980
[摘要]  (95) [HTML全文] (95) [PDF 536KB] (95)
摘要:
The syntheses, structures and catalytic activities of two yttrium complexes supported by pyrrolide ligands are reported. Treatment of Y(N(SiMe3)2)3 with one equivalent of H3bptd (H3bptd=1,9-bis(2-pyrrolyl)-2,5,8-triazanona-1,8-diene) in THF gave a complex of composition[Y(bptd)(THF)]2 (1). Reaction of Y(N(SiMe3)2)3 with one equivalent of H3tpa (H3tpa=tris(pyrrolyl-α-methyl)amine) in THF generated[Y(tpa)(THF)3] (2) in good yield. Complexes 1 and 2 have been characterized by single-crystal X-ray diffraction, elemental analyses and NMR spectroscopy. Complex 1 is dinuclear. The two metal centers are doubly bridged by two amine nitrogen atoms to form a Y-N-Y-N four-membered rhombus ring. The geometries of Y3+ ions in 1 and 2 are well described as pentagonal bipyramid and capped octahedron, respectively. The ring-opening polymerization reactions of ε-caprolactone initiated by 1 and 2, respectively, were investigated. They both exhibited good catalytic activity for the polymerization of ε-caprolactone. All of the obtained polymers have high molecular weights and relatively narrower PDIs. The polymers generated by 2 possessed polydispersity close to 1.1. The good catalytic activities of 1 and 2 reveal their potential applications in polymer industry.
Crystal Structure, Spectroscopic Characterization, and Electrochemical and Thermal Stability Properties of a Dinuclear Nickel(II) Complex
Chang-Hong LI, Zhi-Hui CHEN, Heng-Feng LI, Wei LI
2016, 35(7): 1093-1098  doi: 10.14102/j.cnki.0254-5861.2011-1244
[摘要]  (134) [HTML全文] (134) [PDF 423KB] (134)
摘要:
A new nickel(II) complex Ni2(L)2(2,2'-bipy)2·5.5H2O with methy-bicycle[2.2.1]hept-5-ene-2,3-dicarboxylic acid (H2L) and 2,2'-bipyridine (2,2'-bipy) as ligands has been synthesized in the mixed solvent DMF and water (v:v=5:2). It crystallizes in the triclinic space group P1 with a=10.414(2), b=12.884(3), c=16.176(4)Å, α=70.715(5), β=80.599(5), γ=77.383(6)°, V=1989.4(8)Å3, Dc=1.531 g/cm3, Z=2, F(000)=958, GOOF=1.028, the final R=0.0808 and wR=0.2036. The crystal structure shows that the whole molecule consists of two independent dinuclear units, in which two nickel ions are bridged by two μ2-η1:η0 3-carboxylate groups of L2- anions. The coordination environment of Ni(II) ion is NiN2O3, giving a distorted square pyramidal geometry. The thermal stability and electrochemical properties of the complex were investigated.
[Au(η2-Sn2Sb2)2]3-: a Mixed Group 14/15 Tetrahedral Dimer Bridged by Au
Fu-Xing PAN, Lei-Jiao LI, Zhong-Ming SUN
2016, 35(7): 1099-1106  doi: 10.14102/j.cnki.0254-5861.2011-1125
[摘要]  (84) [HTML全文] (84) [PDF 597KB] (84)
摘要:
A new ternary cluster anion [Au(η2-Sn2Sb2)2]3- was synthesized and identified. The electronic structure of [Au(η2-Sn2Sb2)2]3- was analyzed by means of DFT calculations. The electronic energy and energy gap indicate that [Au(η2-Sn2Sb2)2]3- features coplanar faces AuSn2 in which gold is directly coordinated by four tin atoms. Molecule orbital composition analysis indicates that d-orbital in Au atom contributes to bonding. Charge decomposition analysis (CDA) shows that electron donation and back donation are the key factors forming planar conformation of Au atom in [Au(η2-Sn2Sb2)2]3-. Meanwhile, the calculated Mayer bond order indicates relatively weaker interactions between Au and coordinated tetrahedral [Sn2Sb2]2-.
Structures and Photoluminescent Properties of Two Complexes Based on Dipyrido[3,2-a: 2',3'-c]phenazine and 2,4'-Biphenyldicarboxylic Acid
Da-Yu JIANG, Bo WANG, Bo FENG, Xiu-Ying LI, Yu QIAO, Zhan-Lin XU, Guang-Bo CHE
2016, 35(7): 1107-1114  doi: 10.14102/j.cnki.0254-5861.2011-1038
[摘要]  (98) [HTML全文] (98) [PDF 613KB] (98)
摘要:
Two new complexes[Cd(2,4'-bpdc)(DPPZ)]2n·nH2O (1) and [Zn(2,4'-Hbpdc)2(DPPZ)]·H2O (DPPZ=dipyrido[3,2-a:2',3'-c]phenazine, 2,4'-H2bpdc=2,4'-biphenyldicarboxylic acid) have been hydrothermally synthesized. The structure of complex 1 was determined by single-crystal X-ray diffraction diffraction and further characterized by elemental analysis, IR spectrum, powder X-ray diffraction (XRD) and single-crystal X-ray diffraction. Complex 1 has 1D chains, which are further connected by π-π stacking interactions of neighbouring chains, generating a steady 3D supramolecular structure. Complex 2 shows the isolated mononuclear units, which are further extended to a 2D supramolecular layered structure through π-π stacking interactions and hydrogen bonds. Furthermore, complexes 1 and 2 exhibit green photoluminescent properties at room temperature.
A New Vanadium Phosphate Incorporating Copper-organonitrogen Ligand: Synthesis, Crystal Structure and Electrochemical Property
Xin-Fang ZHENG, Zhan-Gang HAN
2016, 35(7): 1115-1121  doi: 10.14102/j.cnki.0254-5861.2011-1010
[摘要]  (90) [HTML全文] (90) [PDF 577KB] (90)
摘要:
A new phosphovanadate metal-organic complex Cu(mbpy)(VO2)(PO4) (1, mbpy=5,5'-dimethyl-2,2'-dipyridyl) has been hydrothermally synthesized and structurally characterized. Single-crystal structure analysis reveals that compound 1 crystallizes in the monoclinic space group P21/c with a=7.6640(4), b=18.8832(10), c=10.1893(5)Å, β=94.782(1)°, V=1469.47(13)Å3, Z=4, Mr=425.69, Dc=1.924 g/cm3, F(000)=852, μ(Mo)=2.224 mm-1, R=0.0291 and wR=0.0980. The crystal structure of 1 features a one-dimensional framework constructed by inorganic {Cu(VO2)(PO4)} neutral chain and organic mbpy ligands. The electrochemical property of compound 1 modified carbon paste electrode has also been investigated.
Synthesis, Crystal Structure and Luminescent Property of Ladder-shaped Zinc Coordination Polymer with Mixed Polyfunctional Ligands
Tian ZHANG, Rong-Fang LI, Ai-Qin TIAN, Xun FENG, Pan-Hao TIAN
2016, 35(7): 1122-1128  doi: 10.14102/j.cnki.0254-5861.2011-1019
[摘要]  (108) [HTML全文] (108) [PDF 1092KB] (108)
摘要:
One new Zn(II) complex[Zn2(cptpy)2(tzba)(H2O)]·H2O (1, Hcptpy=4-(4-carboxyphenyl)-2,2':4',4"-terpyridine (Hcptpy), H2tzba=4-(tetrazol-5-yl)benzenecarboxylic acid) has been synthesized and characterized by elemental analysis and single-crystal X-ray diffraction techniques. It is formulated as C52H36O8N10Zn2, crystallizes in monoclinic system, space group P21/c with α=15.1599(13), b=28.083(2), c=10.9039(9)Å, β=97.517(8)°. V=4602.3(6)Å3, Z=4, Mr=1059.68, Dc=1.529 g/cm3, F(000)=2168 and μ=1.112 mm-1. The final R=0.0831 and wR=0.2143 for 8458 observed reflections with I>2σ(I). The assembly of polyfunctional organic ligands Hcptpy and H2tzba with Zn(II) atoms resulting in a rare example of double-edge ladders, which is further extended into a 3D supramolecular network via O-H…O/N hydrogen bonds. In addition, thermal gravimetric analysis (TGA) and PXRD patterns for 1 were studied. Photo luminescent property of 1 was also investigated.
Synthesis, Crystal Structure, Fluorescent Property and DFT Calculations of a New Zn(II) Complex Based on 3-(2-Pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole
Xiao-Dong JIN, Bing LI, Hui GAO, Xia ZHANG, Wan-Yi LIU
2016, 35(7): 1129-1136  doi: 10.14102/j.cnki.0254-5861.2011-1030
[摘要]  (92) [HTML全文] (92) [PDF 521KB] (92)
摘要:
A new coordination compound Zn(2,4'-bpt)2(H2O) (1) based on the versatile ligand 2,4'-Hbpt (2,4'-Hbpt=3-(2-pyridyl)-5-(4-pyridyl)-1H-1,2,4-triazole) was prepared by hydrothermal reactions. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, X-ray powder diffraction, IR spectrum analysis and thermogravimetric analysis. Single-crystal X-ray diffraction analysis indicates that the complex belongs to monoclinic system, space group C2/c with a=23.877(3), b=0.7483(9), c=1.2492(2)Å, β=92.681(2)°, V=2230.6(4)Å3, Z=4, Dc=1.572 g/cm3, μ=1.143 mm-1, Mr=527.85 and F(000)=1080. The final R=0.0581 and wR=0.0898 with I>2σ(I). 1 is a 0D motif which is connected by hydrogen bonds to form a corrugated 1D pattern. In addition, 1 shows strong photoluminescent emissions in the solid state at room temperature which can be used as potential optical materials. Theoretical calculations based on density functional theory (DFT) were employed in order to explicate the stability and chemical reactivity of 2,4'-Hbpt with different conformations. The results indicated that conformation I is more stable and prior to coordination in the reactions.
Two Novel Mercury(II) and Copper(II) Complexes Based on (5-Chloro-quinolin-8-yloxy)acetic Acid
Teng ZHAO, Yu-Hong WANG, Rui-Feng SONG
2016, 35(7): 1137-1144  doi: 10.14102/j.cnki.0254-5861.2011-1034
[摘要]  (84) [HTML全文] (84) [PDF 506KB] (84)
摘要:
Two novel mononuclear complexes with 5-chloro-8-(methoxycarbonylmethoxy)quinoline ligand (L), namely, HgLBr2 1 and CuL2Cl2 2, have been prepared by solvothermal reaction of (5-chloro-quinolin-8-yloxy)acetic acid with HgBr2 and CuCl2, respectively. Their structures were characterized by IR, elemental analysis, UV-Vis-NIR spectra, TG and single-crystal X-ray diffraction analysis. Interestingly, (5-chloro-quinolin-8-yloxy)acetic acid is changed as 5-chloro-8-(methoxycarbonylmethoxy)quinoline ligand (L) in complexes 1 and 2. Crystal data for 1:C12H10Br2ClHgNO3, Mr=612.07, triclinic, space group P1 with a=8.5983(7), b=9.7726(6), c=10.1549(6)Å, α=66.355(6), β=77.067(8), γ=78.803(8)°, V=756.6(9)Å3, Z=2, Dc=2.687 g/cm3, F(000)=560, μ=15.633 mm-1, R=0.0351 and wR=0.0504. Crystal data for 2:C24H20Cl4CuN2O6, Mr=637.76, triclinic, space group P1 with a=10.5324(9), b=11.2377(16), c=12.0143(12)Å, α=83.413(11), β=64.475(9), γ=83.144(11)°, V=1270.9(2)Å3, Z=2, Dc=1.667 g/cm3, F(000)=646, μ=1.324 mm-1, R=0.0408 and wR=0.0922. In 1, the HgII centre is a distorted trigonal planar geometry comprised of two Br atoms and one quinoline N atom of L. Intermolecular π-π, C-H…π stacking interactions and intermolecular C-H…Br hydrogen bonds are observed in the molecular packing of 1. In complex 2, each CuII center has a distorted octahedral geometry comprised of two chloride ions, two quinoline N atoms and two O atoms of two L ligands. Intermolecular C-H…Cl hydrogen bonds exist in the molecular packing of 2. The fluorescence emission peak of complexes 1 and 2 appears near 406 and 410 nm, respectively. Optical diffuse-reflection spectral results suggest complex 1 has the property of semiconductor.
A Zn(II) Coordination Polymer with 4-Connected bbf Topology: Synthesis, Crystal Structure and Luminescent Property
Xin ZHANG, Ye-Yan QIN, Ming-Ling SUN, Yuan-Gen YAO
2016, 35(7): 1145-1150  doi: 10.14102/j.cnki.0254-5861.2011-1013
[摘要]  (95) [HTML全文] (95) [PDF 430KB] (95)
摘要:
A new Zn(II) compound, namely {Zn(BTA)(pdc)0.5}n (1, HBTA=1,2,3-benzotriazole, H2pdc=terephthalic acid), has been hydrothermally synthesized and characterized by elemental analysis, infrared analysis, powder X-ray diffraction analysis and single-crystal X-ray structural analysis. The crystal structure is of monoclinic system, space group P21/c with a=10.751(3), b=9.792(3), c=9.292(3)Å, β=95.391(4)°, V=973.9(5)Å3, C10H6N3O2Zn, Mr=265.57, Z=4, Dc=1.811 g/cm3, F(000)=532, μ=2.506 mm-1, R=0.0221 and wR=0.0605 for 2075 observed reflections (I>2σ(I)). Single-crystal X-ray structural analysis reveals that compound 1 features a three-dimensional (3D) framework with 4-connected bbf topology. Moreover, the thermogravimetric (TG) analysis and photoluminescent property of 1 were also discussed.