Hydrothermal Synthesis, Crystal Structure and Surface Photo-electric Properties of a New Nickel(Ⅱ) 3-D Metalorganic Framework Constructed from the Rigid 1,4-Bis(imidazol-1-yl) benzene Ligand

A new 3-D nickel（Ⅱ） metal-organic framework（MOFs） with formula [Ni（bib）_2（SO_4）]_n（1）, where bib = 1,4-bis（imidazol-1-yl）benzene, has been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and surface photovoltage spectroscopy（SPS）. Complex 1 crystallizes in monoclinic system, space group C2/c with a = 19.5988（6）, b = 9.7531（3）, c = 11.8146（4） ？, β = 96.185（3）°, V = 2245.20（12） ？~3, C_（24）H_（20）N_8NiO_4S, M_r = 575.25, D_c = 1.702 g/cm^3, Z = 4, F（000） = 1184, μ = 1.011 mm-1, the final R = 0.0293 and w R = 0.0702. X-ray diffraction analyses indicated that the center Ni^（2＋） ion is six-coordinated with an O_2N_4 donor set of two μ_2-SO_4^（2–） and four bib ligands, resulting in an ideal octahedral geometry. Topological analysis on complex 1 considers each Ni^（2＋） as a 6-connected node, while bib and sulfate ion as linkers, giving an α-Po topology with short Schl？fli symbol 412·63. In the crystal packing, the components interact with pairs of intermolecular C–H×××O hydrogen bonds. The SPS of 1 indicates that there are positive response bands in the range of 300~600 nm showing photo-electric conversion properties.

Syntheses of (3-Benzyl-4-Aroyl-1,2,4-Triazole-5-yl)[5-(3,4,5-Trimethoxylphenyl)-1,3,4-Oxadizole-2-yl] Sulfides

Twelve new (3-benzyl-4-aroyl-1,2,4-triazole-5-yl)[5-(3,4,5-trimethoxyphenyl)-1,3,4- oxadiazole-2-yl]sulfides(2) have been synthesized from the nucleophilic displacements of 3-benzyl-4- trimethoxyphenyl)-1,3,4-oxadiazole(1). Compounds(2) were screened for their antibacterial activity against E.Coli at 0.01%. The results show that some compounds(2) have strong inhibiting effects

Two Co(Ⅱ)Coordination Polymers Based on 3,5-Di(4H-1,2,4-triazole-4-yl)benzoic Acid Ligand:Syntheses,Structures and Magnetic Property

Two Co（Ⅱ） coordination polymers, namely [Co（L）Cl]n（1） and [Co（L）（CH3 COO）]n（2）, {HL = 3,5-di（4 H-1,2,4-triazole-4-yl）benzoic acid}, were synthesized under hydrothermal conditions. Compound 1 crystallizes in orthorhombic system, space group Pmma with a = 7.032（5）, b = 11.555（8）, c = 8.185（5） A, V = 665.1（7） А3, Z = 2, Dc = 1.746 g/cm3, F（000） = 350, Mr = 349.61, μ = 1.504 mm（-1）, the final R = 0.0568 and w R = 0.1739 for 2312 observed reflections with I 2σ（I）. Compound 2 crystallizes in orthorhombic system, space group Pmma with a = 7.7505（17）, b = 11.391（3）, c = 8.0298（18） A, V = 708.9（3） A3, Z = 2, Dc = 1.748 g/cm3, F（000） = 378, Mr = 373.20, μ = 1.245 mm-1, the final R = 0.0350 and w R = 0.0873 for 5239 observed reflections with I 2σ（I）. Single-crystal X-ray analyses revealed that complexes 1 and 2 exhibit similar 2 D layer structures with uncoordinated carboxyl as dangling arms. The neighboring layers are further connected by these arms, leading to interest 2 D → 3 D polythreading frameworks. Moreover, the magnetic susceptibility study indicates compound 1 exhibits antiferromagnetic behavior.

Inhibition of DNA-dependent Protein Kinase Catalytic Subunit by Small Molecule Inhibitor NU7026 Sensitizes Human Leukemic K562 Cells to Benzene Metabolite-induced Apoptosis

Benzene is an established leukotoxin and leukemogen in humans. We have previously re- ported that exposure of workers to benzene and to benzene metabolite hydroquinone in cultured cells induced DNA-dependent protein kinase catalytic subunit （DNA-PKcs） to mediate the cellular response to DNA double strand break （DSB） caused by DNA-damaging metabolites. In this study, we used a new, small molecule, a selective inhibitor of DNA-PKcs, 2-（morpholin-4-yl）-benzo[h]chomen-4-one （NU7026）, as a probe to analyze the molecular events and pathways in hydroquinone-induced DNA DSB repair and apoptosis. Inhibition of DNA-PKcs by NU7026 markedly potentiated the apoptotic and growth inhibitory effects of hydroquinone in proerythroid leukemic K562 cells in a dose-dependent manner. Treatment with NU7026 did not alter the production of reactive oxygen species and oxidative stress by hydroquinone but repressed the protein level of DNA-PKcs and blocked the induction of the kinase mRNA and protein expression by hydroquinone. Moreover, hydroquinone increased the phos- phorylation of Akt to activate Akt, whereas co-treatment with NU7026 prevented the activation of Akt by hydroquinone. Lastly, hydroquinone and NU7026 exhibited synergistic effects on promoting apop- tosis by increasing the protein levels of pro-apoptotic proteins Bax and caspase-3 but decreasing the protein expression of anti-apoptotic protein Bcl-2. Taken together, the findings reveal a central role of DNA-PKcs in hydroquinone-induced hematotoxicity in which it coordinates DNA DSB repair, cell cycle progression, and apoptosis to regulate the response to hydroquinone-induced DNA damage.

Synthesis, Crystal Structure, and Topology Analysis of One Novel Interpenetrated 2D Cobalt Coordination Polymer, {[Co(HTCB)(4,4'-btb)]·H_2O}_n

One novel cobalt coordination polymer, {[Co（HTCB）（4,4＇btb）]＇HzO}n （1, H3TCB = 1,3,5-tris（4-carboxyphenyl）benzene, 4,4＇-btb = 4,4＇-bis（1,2,4-triazol-3-yl）biphenyl）, has been synthesized and characterized by elemental analysis, IR, powder X-ray diffraction （PXRD）, and thermogravimetric （TG） analyses. X-ray diffraction analysis reveals that complex 1 is a 2D 2-fold interpenetrated {44,62}-sql [Co（HTCB）（4,4＇-btb）] sheet based on the 1D [Co（HTCB）]n chains and 1D [Co（4,4＇-btb）]n chains. The crystal of 1 crystallizes in triclinic, space group P1 with a = 9.529（12）, b = 13.914（16）, c = 14.906（17） A, V= 1903（4） A3, Z = 2, C45H34N6CoO71 Mr= 829.71, Dc = 1.448 g/cm3, F（000） = 858 andμ（MoKa） = 0.514 mm-1. The final R = 0.0655 and wR = 0.1136 for 6603 observed reflections with 1 〉 2a（/） and R = 0.1136 and wR = 0.1747 for all data.

Nondoped-type White Organic Light-Emitting Diode Using Star-Shaped Hexafluorenylbenzene as an Energy Transfer Layer

White organic light-emitting diodes （WOLEDs） with a structure of indium-tin-oxide （ITO）/N,N＇-bis- （1-naphthyl）-N,N＇-diphenyl- （1, 1＇-biphenyl）-4,4＇-diamine （NPB）/1,2,3,4,5,6-hexakis（9,9-diethyl-9H-fluoren-2- yl）benzene （HKEthFLYPh）/5,6,11,12-tetraphenylnaphtacene （rubrene）/tris（8-hydroxyquinoline） aluminum （Alq3）/Mg：Ag were fabricated by vacuum deposition method, in which a novel star-shaped hexafluorenyl- benzene HKEthFLYPh was used as an energy transfer layer, and an ultrathin layer of rubrene was inserted between HKEthFLYPh and Alq3 layers as a yellow light-emitting layer instead of using a time-consuming doping process. A fairly pure WOLED with Commissions Internationale De L＇Eclairage （CIE） coordinates of （0.32, 0.33） was obtained when the thickness of rubrene was 0.3 nm, and the spectrum was insensitive to the applied voltage. The device yielded a maximum luminance of 4816 cd/m2 at 18 V.

Molecular Design and Performance Studies of 4-(1,2,4-Triazole-5-yl)Furazan Derivatives as Promising Energetic Materials

In this paper,eight 4-(1,2,4-triazole-5-yl)furazan(TZFZ)derivatives were designed,and the molecular configurations of TZFZ compounds were optimized by using the B3LYP/6-311+G*level.Meanwhile,the detonation performance,density,impact sensitivity,heat of formation and oxygen balance have been investigated.The results clearly and intuitively illustrate that the introduction of-NO2 and coordination oxygen plays a pivotal role in increasing the density and heat of formation.In summary,the properties of these compounds are better than the traditional explosives RDX and TNT,especially the density and detonation pressure.Energetic evaluations showed that compounds B1(P=36.73 GPa;D=8.98 km·s^(-1),ρ=1.88 g·cm^(-3))and B7(P=38.51 GPa;D=9.17 km·s-1,ρ=1.90 g·cm^(-3))could be seen as promising candidates of energetic insensitive compounds with remarkable performance.

A New 3-Fold Interpenetrating 3D Zn(Ⅱ) Metal-organic Framework: Synthesis,Structure and Luminescent Property

A new Zn（Ⅱ） coordination polymer,namely {[Zn_（1.5）（1,3,5-btc^（3-））（dtb）（H_2O）]（H_2O）_2}_n（1）（1,3,5-H_3btc = 1,3,5-benzenetricarboxylic acid,dtb = 1,3-di-（1,2,4-triazole-4-yl）benzene）,has been hydrothermally synthesized and structurally characterized. X-ray single-crystal diffraction determination reveals that 1 crystallizes in the monoclinic C2/c space group with a = 33.811（12）,b = 8.406（2）,c = 17.296（4） ？,β = 120.593（2）°,V = 4232（2） ？~3,Z = 4,Mr = 1142.88,Dc = 1.794 Mg/m^3,μ = 1.783 mm^（-1）,F（000） = 2320,the final R = 0.0338 and wR = 0.0827 for 3043 observed reflections with I 〉 2σ（I）. Compound 1 exhibits 1D Zn（Ⅱ）-carboxylate chains,which are connected into a 3D porous framework with large channels by dtb,and then three identical 3D networks are interpenetrated with each other. In addition,the luminescence property of the complex has also been investigated.

Syntheses,Crystal Structures,and Fluorescence Properties of Three Coordination Polymers Constructed Based on Benzoic Acid and Its Derivatives

Three new different dimensional coordination polymers, namely, [Zn（BA-）2（4,4？-bib）-1.5]n（1）, [Zn（4-Br BA-）2（1,4-bmb）]n（2） and [Mn（4-Br BA）2（4,4？-bib）]n（3） have been assembled through the mixed-ligand synthetic strategy（4-HBr BA = 4-bromobenzoic acid, HBA = benzoic acid, 1,4-bmb = 1,4-bis（1 H-imidazol-4-yl）benzene, 4,4？-bib = 4,4？-bis（imidazolyl）biphenyl）. Their structures have been determined by single-crystal X-ray diffraction analyses and further characterized by elemental analyses（EA）, powder X-ray diffraction（PXRD）, and thermogravimetric（TG） analyses. Single-crystal X-ray diffraction analysis reveals that the crystals of complexes 1~3 are all in triclinic systems, space group P1. Complexes 1 and 2 are 0D binuclear structures, and 3 is a 1 D chain. Moreover, the solid state fluorescence properties of 1 and 2 have been investigated.