Structure and Fluorescence Property of a 2D Bilayer Cd(Ⅱ) Coordination Polymer Induced by H-bonding and π-π Interaction

Solvothermal reactions of 4,4＇-oxybis（benzoic acid） （H2oba） with 1,3-dipyridyl benzene （1,3-dpb） produced a two-dimensional （2D） cadmium（Ⅱ） coordination polymer {[Cd（oba）（dpb）]·H2O}n （1）. The complex was characterized by elemental analysis, IR spectroscopy, and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group C2/c with a = 13.6692（9）, b = 25.9647（17）, c = 8.7912（6） , α = 125.0370（10）, γ = 2544.7（3）°, V = 2544.7（3） 3, C30H22N2O6Cd, Mr = 618.91, Dc =1.609 g/cm3, F（000） = 1248, μ = 0.904 mm-1 and Z = 4. The neighboring Cd（Ⅱ） ions are linked by oba2-anions and 1,3-dpb to form an infinitely 2D wavelike sheet, and two such 2D sheets are interlocked with each other by H-bonding to form a 2D → 2D structure. The adjacent two groups of interlocked structures are further linked to form a bilayer 2D supramolecular network by π-π interactions. In addition, the fluorescence property of 1 was also studied.

An Extended Cu(Ⅱ) Complex Structure Sustained by Hydrogen Bonding and C-H…π Interactions

The title complex [Cu（L1）（L2）（H2O）]·H2O（1,HL1 = N-（imino（pyridin-2-yl）me-thyl）picolinamidine）,HL2 = salicylic acid） has been obtained by volatilization method with L1 prepared from 2,4,6-tripyridyl-1,3,5-triazine in situ.1 was fully characterized by single-crystal X-ray diffraction,elemental analysis and FT-IR.This complex exhibits a three-dimensional frame-work constructed through hydrogen bonding and C-H···π stacking interactions.The cyclic voltametric behavior of complex 1 was also investigated.1 belongs to the monoclinic system,space group P21/c with a = 15.112（5）,b = 7.115（2）,c = 19.899（6） ,β = 112.32°,V = 1979.4（11） 3,Mr = 460.94,Dc = 1.540 g/cm3,F（000） = 948,μ = 1.146 mm-1,Z = 4,the final R = 0.0612 and wR = 0.1813 for 2510 observed reflections with I 2σ（I）.

Syntheses, Crystal Structures and Properties of Two Supramolecules Assembled from Weak Interactions

Two complexes, [Cu2（Htdb）4（H2O）2] （1） and [Cd（bipy）2（Hmcmbc）2] （2） （H2tdb = 2,2-thiodibenzoic acid, H2mcmbc = m-（carboxyl-methyloxy）-benzenecarboxylic acid, bipy = 4,4＇-bipyridine）, have been prepared, and were characterized by elemental analysis, FT-IR and single-crystal X-ray diffraction. Structures indicate that complex 1 is a single molecule, and 2 is a one-dimensional chain. Their two-and three-dimensional frameworks are constructed through hydrogen bonding, π…π or C–H…π stacking, and such other weak interactions. The cyclic voltametric behavior of complex 1 and luminescence property of complex 2 were investigated. 1 belongs to the triclinic system, space group P with a = 7.8607（6）, b = 11.7619（9）, c = 15.3481（12） , α = 109.3670（10）, β = 92.4420（10）, γ = 92.0450（10）°, V = 1335.65（18） 3, Mr = 1256.26, Dc = 1.5619（2） g/cm3, F（000） = 642, μ = 1.029 mm–1, Z = 1, the final R = 0.0289 and wR = 0.0763 for 5199 observed reflections with I 2σ（I）. Complex 2 crystallizes in triclinic, space group P with a = 9.6378（10）, b = 9.7508（10）, c = 19.055（2） , α = 88.7020（10）, β = 80.5260（10）, γ = 69.2000（10）o, V = 1649.9（3） 3, Mr = 815.07, Dc = 1.641 g/cm3, μ = 0.732 mm-1, F（000） = 828, Z = 2, the final R = 0.0511 and wR = 0.1149 for 4729 observed reflections （I 2σ（I））.

C-H…O Hydrogen Bonds and π…π Interaction and the Crystal and Molecular Structures of 3-Nitro-benzylideneaniline-methyl-2’

The title compound (C14H12N2O2, Mr = 240.26) crystallizes in the monoclinic system, space group P21/a with a = 7.394(1), b = 21.334(3), c = 7.423(1) ? b = 89.82(1)? V = 1170.8(3) ?, Z = 4, Dc = 1.363 g/cm3, m(MoKa) = 0.93 cm-1 and F(000) = 504.00. The final R and wR are 0.0440 and 0.1370 for 2153 observed reflections (I > 2s(I)), respectively. The dihedral angle between the two phenyl rings is 52.9 and that between the NO2 group and its attached ring is 3.0. In the crystal, molecules are stacked along [100] through p…p interactions. The CH…O hydrogen bond (3.403 ? 120.4? laterally connects the stacks along [010] to form networks (001) which are further anti- parallelly connected by CH…O (3.382 ? 142.9) and p…p interactions extending along [001]. Also presented here is a brief study on the CH…O hydrogen bonds in nitro-substituted benzyl-ideneanilines which can be classified into five types, namely, )5(12R, )4(21R, )8(22R, )6(12R and )7(22R, with the first three occurring more often.

AB INITIO STUDIES ON THE INTERACTION BETWEEN CH_3OH AND H_2CO

The interaction between CH_3OH and H_2CO has been studied by ab initio method(6-311G basis set).It has been found that there are two possible complexes:(Ⅰ)H-bond Brnsted complex CH_3OH...OCH_2(Ⅱ)Donor scceptor Lewis complex CH_3OH...CH_2P.HF/6-311G stabilization energies for complex(Ⅰ)and complex(Ⅱ)are 25.1 and 17.1 kJ/mol respectively.

Peculiar features of the interaction potential between hydrogen and antihydrogen at intermediate separations

This paper evaluates the interaction potential between a hydrogen and an antihydrogen using the second-order perturbation theory within the framework of the four-body system in a separable two-body basis. It finds that the H-H interaction potential possesses the peculiar features of a shallow local minimum located around interatomic separations of r ～ 6a.u. and a barrier rising at τ ≤5a.u.

A STUDY ON THE INTERACTION BETWEEN CH_3OH AND H_2CO MOLECULES IN TERMS OF THE PROPERTIES OF CHARGE DENSITY DISTRIBUTIONS

Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.

Interaction of Mechanical and Electrochemical Factors duringCorrosion Fatigue of Fe-26Cr-1Mo Stainless Steel in 1M H_2SO_4 Solution

The cyclic plastic straining electrode technique has been used to investigate the transient electrochemical behaviour of Fe-26Cr1Mo stainless steel in 1M H2SO4 solution at a passive potential.The influence of plastic strain amplitude and plastic strain rate on the dissolution current response was analysed. The experimental results showed that the transient current was dependent on the competitive process of the surface film rupture and repassivation of the new surface. The high plastic strain amplitude and the high plastic strain rate caused a change of electrochemical activity of specimen surface. In the condition of low strain amplitude and strain rate, the characteristics of current response was mainly relative tp the process of new surface repassivation.The competition kinetics has been analysed through the comparison of plastic strain rate and repassivating rate

The Effect of Interfacial Interactions on a Structure and Properties of Polyurethane Elastomer/Poly(Vinyl Chloride) Blends

The effect of chemical structure of segmented poly(urethane-urea)s on its interfacial interactions with poly(vinyl chloride) as well as supramolecular structure and the properties of prepared composites has been studied. A direct influence of flexible and rigid segments of elastomers on a compatibility, structure and the physical-mechanical properties of poly(urethane-urea)/poly(vinyl chloride) blends was investigated. A formation of intermolecular hydrogen bonds network in the poly(urethane-urea)/poly(vinyl chloride) systems was evaluated by FTIR analysis. Morphology studies have shown the effect of interfacial interactions on a size of thermoplastic phase dispersed within elastomer matrix. Obtained poly(urethane-urea)/poly(vinyl chloride) micro- and nanocomposites have improved tensile properties.

Axisymmetric alternating direction explicit scheme for efficient coupled simulation of hydro-mechanical interaction in geotechnical engineering-Application to circular footing and deep tunnel in saturated ground

Explicit solution techniques have been widely used in geotechnical engineering for simulating the coupled hydro-mechanical(H-M) interaction of fluid flow and deformation induced by structures built above and under saturated ground, i.e. circular footing and deep tunnel. However, the technique is only conditionally stable and requires small time steps, portending its inefficiency for simulating large-scale H-M problems. To improve its efficiency, the unconditionally stable alternating direction explicit(ADE)scheme could be used to solve the flow problem. The standard ADE scheme, however, is only moderately accurate and is restricted to uniform grids and plane strain flow conditions. This paper aims to remove these drawbacks by developing a novel high-order ADE scheme capable of solving flow problems in nonuniform grids and under axisymmetric conditions. The new scheme is derived by performing a fourthorder finite difference(FD) approximation to the spatial derivatives of the axisymmetric fluid-diffusion equation in a non-uniform grid configuration. The implicit Crank-Nicolson technique is then applied to the resulting approximation, and the subsequent equation is split into two alternating direction sweeps,giving rise to a new axisymmetric ADE scheme. The pore pressure solutions from the new scheme are then sequentially coupled with an existing geomechanical simulator in the computer code fast Lagrangian analysis of continua(FLAC). This coupling procedure is called the sequentially-explicit coupling technique based on the fourth-order axisymmetric ADE scheme or SEA-4-AXI. Application of SEA-4-AXI for solving axisymmetric consolidation of a circular footing and of advancing tunnel in deep saturated ground shows that SEA-4-AXI reduces computer runtime up to 42%-50% that of FLAC’s basic scheme without numerical instability. In addition, it produces high numerical accuracy of the H-M solutions with average percentage difference of only 0.5%-1.8%.

X-60管线钢在含H2S及高温高压CO2酸性溶液中的腐蚀特征

采用失重法、SEM、XRD及电子探针微观分析等方法,研究了X-60管线钢在5种不同高温条件及2MPaCO2分压的饱和H2S的CO2酸性溶液中的腐蚀特征。结果表明,在90-210℃范围内,X-60管线钢发生了严重的CO2/H2S腐蚀,且伴有不同程度的点蚀或蚀坑群;随着温度的升高,X-60管线钢的腐蚀速率呈上升-下降-上升趋势,表面生成了以硫化铁为主的腐蚀产物膜;钢的显微组织会影响其腐蚀特征,在CO2/H2S腐蚀引起的点蚀与氢损伤的协同作用下,一定程度上形成了X-60管线钢表面独特的腐蚀特征。

UV/Mn^(2+)协同催化H_2O_2降解染料X-3B的动力学研究

研究了初始pH值、溶解氧、H2O2浓度及水中常见阴离子对UV/Mn2+协同催化H2O2降解活性艳红X-3B动力学的影响。结果表明,UV/Mn2+协同催化H2O2能有效地降解染料X-3B;在通入空气0.5L/min、pH值为4、H2O2浓度为10mmol/L的条件下,有利于UV/Mn2+对H2O2的协同催化,提高反应速率;NO3-、SO42-及Cl-等阴离子对X-3B的降解具有抑制作用,其中NO3-的抑制途径是阻碍紫外线透过溶液,而SO42-及Cl-则是直接和溶液中·OH反应产生抑制作用。SO42-及Cl-的抑制作用随着离子浓度的升高而增强,但NO3-的抑制强弱和离子浓度大小无关。

X-椭圆方程弱解Hlder连续性的Green函数法

应用线性X-椭圆算子的Green函数与次Laplace算子基本解的局部比较原理,建立了具有有界可测系数散度型X-椭圆方程弱解的局部H(o|¨)lder连续性.以Green函数为核函数,通过holefilling技巧得到弱解满足Morrey引理条件,从而建立正则性结果,这在某种意义下取代了经典的DeGiorgi-Moser-Nash迭代技术.

X-H…π相互作用的研究进展

综述近年来有关X -H…π相互作用在主客体化学、分子识别、超分子组装、有机物分子构象等领域中的研究情况 ,并且对目前常用的研究方法进行了归纳和评价 .

超声-Fe-H2O2法处理活性艳红X-3B的研究

以活性艳红X-3B染料为研究对象,考察了在超声辐射条件下加入铁粉和H2O2时,pH值、铁粉量和双氧水用量等因素对染料脱色的影响.结果表明:在pH=2、染料质量浓度50 mg/L、超声功率100 W、液相主体温度35℃、0.4 g/L Fe和0.2%H2O2下超声30 min,染料脱色率达98.13%.超声与Fe-H2O2存在协同作用,超声-Fe-H2O2体系降解活性艳红X-3B不是单独超声波氧化作用和单独Fe-H2O2作用的简单相加.

二聚体HX-ClF(X=F,Cl,Br)的结构及其双卤键X…Cl性质的理论研究

使用从头计算方法,以二聚体HX-ClF(X=F,Cl,Br)作为卤键的摸型进行了研究.几何优化计算使用了高精度的CP(counterpoise)修正的分子间势能面(PES)方法,在MP2/6-311++G(3df,3pd)水平,得到了二聚体HX-ClF,(X=F,Cl,Br)的三个稳定结构.在三个二聚体HF-ClF,HCl-ClF和HBr-ClF的结构中存在着两种分子间相互作用——双卤键X…Cl和氢键H…Cl.二聚体HX-ClF的X…Cl键长顺序是:2.758(HF-ClF)<3.145(HCl-ClF)<3.212(HBr-ClF),它们的H…Cl键长分别是3.301(HF-ClF)、3.471(HCl-ClF)和3.554(HBr-ClF).用高水平的CCSD(T)/6-311++G(3df,3pd)计算的相互作用能分别是:-2.15kcal/mol(HF-ClF)、-1.54kcal/mol(HCl-ClF)和-1.64kcal/mol(HBr-ClF).计算结果表明,相互作用能的电子相关效应是重要的.由于相互作用能的电子相关效应随着电子给予体原子F、Cl、Br的顺序增大,从而,二聚体HBr-ClF的X…Cl相互作用能也相应地被增大.

Degradation of Azo Dyes by Photocatalysis of Fe(Ⅲ)-oxalate Complexes/H_2O_2 in Aqueous Non-ionic Surfactant Triton X-100 Solution

Two azo dyes,C.I.Reactive Red 195(RR195)and C.I.Acid Black 234(AB234)were degraded by photocatalysis of Fe(Ⅲ)-oxalate complexes/H2O2 in aqueous non-ionic surfactant,Triton X-100(TX-100)solution.Some factors affecting the dye degradation such as TX-100 concentration,irradiation intensity,and sodium chloride were investigated.The interaction and competition between dye and TX-100 during the degradation were also examined using spectrophotometry and maximum bubble pressure method,respectively.The results indicated that TX-100 showed a significant reduction effect on degradation of two azo dyes,but which was largely confined to TX-100 concentration below the Critical Micellar Concentration(CMC).And the reduction was considerably decreased above the CMC,especially in the case of AB234.Moreover,the reducing effect of TX-100 on dye degradation almost did not vary with irradiation intensity.And the impact of sodium chloride on dye degradation was limited by the addition of TX-100.

Dengue virus non-structural 1 protein interacts with heterogeneous nuclear ribonucleoprotein H in human monocytic cells

Objective: To study protein-protein interaction between heterogeneous nuclear ribonucleoprotein H(hn RNP H) and Dengue virus(DENV) proteins. Methods: DENV proteins were screened against the host hn RNP H protein, in order to identify the host-viral protein-protein interactions in DENV infected THP-1 cells by co-immunoprecipitation. The co-localization of the interacting proteins was further confirmed by immunofluorescence microscopy. Results: The host protein hn RNP H was found to interact with DENV nonstructural 1 protein and help the virus to multiply in the cell. Conclusions: The non-structural 1 glycoprotein is a key modulator of host immune response and is also involved in viral replication. Therefore, disruption of this key interaction between hn RNP H and DENV nonstructural 1 could be an important therapeutic strategy for management of DENV infection.

X-ray Diffraction Investigation of Ethyl 2-(2-Amino-3-ethoxycarbonyl-4H-benzo[f]chromene-4-yl) Cyanoacetate

The title compound,ethyl 2-（2-amino-3-ethoxycarbonyl-4H-benzo[f]chromene-4-yl） cyanoacetate 4,has been synthesized and its crystal structure was characterized by X-ray single-crystal diffraction.The crystal belongs to monoclinic,space group P21/n with a=12.9408（18）,b=11.1870（13）,c=13.8975（19）,β=109.261（2）°,Z=4,C21H20N2O5,Mr=380.39,V=1899.3（4）3,Dc=1.330 g/cm3,μ=0.096 mm-1,F（000）=800,S=1.027,R=0.0535 and wR=0.1012 for 1365 observed reflections（I 2σ（I））.X-ray analysis reveals N–H…π interactions,π…π interactions and hydrogen bonds in the title molecule.

Metallicity and star formation activities of the interacting system Arp 86 from observations with MOS on the Xinglong 2.16m telescope

We present an analysis of the metallicity and star formation activities of H II regions in the interacting system Arp 86, based on the first scientific observations using mulri-object spectroscopy with the 2.16 m telescope at the Xinglong Observing Station. We find that the oxygen abundance gradient in Arp 86 is flatter than that in normal disk galaxies, which confirms that gas inflows caused by tidal forces during encounters can flatten the metallicity distributions in galaxies. The companion galaxy NGC 7752 is currently experiencing a galaxy-wide starburst with a higher star for- marion rate surface density than the main galaxy NGC 7753, which can be explained in that the companion galaxy is more susceptible to the effects of interaction than the primary. We also find that the galaxy 2MASX J23470758＋2926531 has similar abun- dance and star formation properties to NGC 7753, and may be a part of the Arp 86 system.