酞菁氧钛/卟啉氧钒复合体系光导性能的协同增强效应

在酞菁氧钛（TiOPc)／卟啉氧钒（VOTPP）复合光生材料中发现了光敏性的非线性增强现象，对复合体系的电子跃迁光谱和X射线衍射图的研究结果表明，在基态下两种材料之间没有明显相互作用，光致放电研究说明，该现象来自光激发状态下复合体系中的隙间态跃迁对光导的贡献，XPS测试结果表明酞菁氧钛与卟啉氧钒分子之间存在着定向的部分电荷转移，光致激发状态下的电荷转移是协同增强效应的起因，这种协同增强效应为利用弱的电子给体与弱的受体复合体系设计新型光导材料与器件提供了新方法。     

Preparation of Y2Ba4Cu7O15-δ Superconductor without High Oxygen Pressure

The synthesis of bulk Y₂Ba₄Cu₇O_15-δ superconductor at atmospheric oxygen pressure via solid state sintering is reported. Temperature ranging from 860 to 890 °C as well as time interval over 2 to 15 days were used to investigate the formation of the Y₂Ba₄Cu₇O_15-δ phase. A time-temperature profile characterizing the conditions for the preparation of Y₂Ba₄Cu₇O_15-δ phase suggests the optimal condition to be sintering at 890 °C for over 10 days. Detailed results of X-ray diffraction, electrical resistivity, iodometric titration and magnetization measurements are described.     

Coaxial electrospinning core-shell fibers for self-healing scratch on coatings

Polystyrene (PS) fibers with core-shell structure were prepared by coaxial electrostatic spinning using liquid epoxy or curing agent as the core and PS solution as the shell. Scratch self-healing coatings were realized by using the healant-loaded core-shell fibers in the matrix.     

新型6-氟-4(3H)-喹唑啉酮类Schiff碱的合成及其抑菌活性

以2-氨基-5-氟苯甲酸为起始原料，与醋酐酰化关环制得6-氟-2-甲基噁嗪-4-酮(1)； 1在80%水合肼中回流反应制得6-氟-2-甲基-3-氨基-4(3H)-喹唑啉酮(2)； 2分别与羟基芳醛和杂环芳醛反应合成了6个6-氟-4(3H)-喹唑啉酮类Schiff碱（3a~3f），其中3b~3f为新化合物，其结构经¹H NMR， ¹³C NMR， IR和元素分析表征。采用琼脂扩散法研究了3a~3f对大肠杆菌、金黄色葡萄球菌和枯草杆菌的抑制活性。结果表明：用药浓度为400 μg·mL^-1时，3a~3f对受试菌种均有一定的抑制活性，其中6-氟-2-甲基-3-(4-吡咯苯亚甲氨基)-4(3H)-喹唑啉酮(3c)抑菌活性最强，对大肠杆菌和枯草杆菌的抑菌圈直径分别为9.38 mm和9.00 mm。     

配位聚合物{[Co(μ-4,4′-bpy)(4,4′-bpy)2·(H2O)2]·(4,4′-bipy)·(H2O)4·(OH)3·(Me)4N}n的晶体结构及性质

配位聚合物通常是通过某种有机配体与金属的配位几何选择以及无限网络的拓扑结构控制而形成的具有无限结构的化合物 [1] ,其结构新颖并具有不寻常的光电效应、非线性光学性能、磁性、超导及催化等诸多具有诱人应用前景的独特性能 .因此 ,近年来倍受化学家和材料学家的重视 [2～ 5] .以 Co为配位中心的配位聚合物若具有八面体构型 ,在一定条件下具有自旋转换能力 ,而且往往可与光电转换能力相关联 ,是一种潜在的新型信息存储材料 [6 ] .对于配位聚合物的形成 ,配体的选择最重要 . 4,4′-联吡啶及其衍生物是一种较好的刚性配体 ,相关的配位聚…     

Theoretical study of the local structure and Raman spectra of CaO-SiO2 binary melts

A procedure for the Raman spectra calculation of vitreous and molten silicates was presented in this paper. It includes molecular dynamics MD simulation for the generation of equilibrium configurations, Wilson's GF matrix method for the calculations of eigenfrequencies and corresponding vectors, electro-optical parameters method (EOPM) for the Raman intensity calculations, and the bond polarizability model (BPM) for the determination of polarizability and polarizability derivative. One of the most important characteristics of this procedure is the achievement of the partial Raman spectra of five tetrahedral units, as well as the total spectral envelope. In this paper, the calculation was carried out for the vitreous and molten calcium silicates with different compositions and at various temperatures. It is worthwhile to note that the calculation is based on statistical configurations distribution in the space and so it is not needed to artificially adjust the full width at half maximum (FWHM) of spectra. It was also tested through the good agreement of the calculated spectra with the experimental, including some regularity of spectral properties. According to the calculation, the symmetrical stretching of whole tetrahedral units, to which the stretching of Si-O(nb) bond gives the main contribution to intensity, is proven to be the dominance in the high-frequency range (800-1200 cm(-1)) and the symmetrical bending of Si-O(b)-Si, to which the stretching of Si-O(b) bond exhibits the main contribution, is the dominance in the medium-frequency range (400-700 cm(-1)). As the first theoretical results, the Raman scattering coefficient of each Q(i) was found little change along with the variation of composition and temperature.     

Simultaneous hydrogen and peroxide production by photocatalytic water splitting

Photocatalytic oxidation of water is a promising method to realize large-scale H₂O₂ production without a hazardous and energy-intensive process. In this study, we introduce a Pt/TiO₂(anatase) photocatalyst to construct a simple and environmentally friendly system to achieve simultaneous H₂ and H₂O₂ production. Both H₂ and H₂O₂ are high-value chemicals, and their separation is automatic. Even without the assistance of a sacrificial agent, the system can reach an efficiency of 7410 and 5096 μmol g^–1 h^–1 (first 1 h) for H₂ and H₂O₂, respectively, which is much higher than that of a commercial Pt/TiO₂(anatase) system that has a similar morphology. This exceptional activity is attributed to the more favorable two-electron oxidation of water to H₂O₂, compared with the four-electron oxidation of water to O₂.     

螺［异苯并呋喃－1（3H），9＇－（9H）－2＇－N，N－二苄胺基－6＇－二乙胺基占吨］－酮－3的合成及晶体结构研究

合成了螺［异苯并呋喃－１（３Ｈ），９＇－（９Ｈ）－２＇－Ｎ，Ｎ－二苄胺基－６＇－二乙胺基占吨］－酮－３，Ｃ＿（３７）Ｈ＿（３４）Ｎ＿２Ｏ＿３，单斜晶系，空间群Ｃｃ，晶体学参数为ａ＝１６．８２６（４），ｂ＝１０．６４８（４），ｃ＝１７．６１８（７），β＝９２．２５（２）°，Ｖ＝３１５４（２），Ｚ＝４，Ｍ＿ｒ＝５６６．７，Ｄ＿ｘ＝１．１９ｇ／ｃｍ３，Ｆ（０００）＝１２００。结构由直接法解出，偏离因子Ｒ＝０．０８０。分子由占吨和异苯并呋喃两部分组成Ｙ形结构，占吨部分相连的苄基的两个苯环位于占吨部分的两侧。     

激发态Ti＋(3d14s2)与丙炔醇气相反应理论研究

用量子化学密度泛函(DFT)方法研究了激发态Ti^＋(3d¹4s²)与丙炔醇(PPA)气相反应的机理. 在B3LYP/DZVP水平上, 优化了反应的两个通道的反应物、中间体、过渡态和产物的几何构型, 并在MP4/[6-311＋G**(C,H,O)＋Lanl2dz (Ti)]水平上计算了各驻点的单点能量. 为了确证过渡态的真实性, 在B3LYP/DZVP水平上进行了内禀坐标(IRC)计算和频率分析, 获得了二重态反应势能面, 确定了反应机理. 研究结果表明生成产物为[C₃H₃O]^＋和Ti—H的通道是主要反应途径.     

N-（4＇-取代嘧啶-2＇-基）-取代苯氧基磺酰脲的合成及除草活性

光谱;N-（4＇-取代嘧啶-2＇-基）-取代苯氧基磺酰脲的合成及除草活性