一种新的拓扑指数用于手性化合物的构效关系研究

为了研究羟酸类和氨基酸类手性化合物的构效关系,本实验引进了手性乘积算法:P=(1-b/a)(1-c/b)(1-a/c)(1-a/d),其中a、b、c和d分别为与分子中手性中心碳原子4个不同连接片断手性eAm指数和分子连接性指数mx的计算值,并考察了所得参数与羟酸类和氨基酸类化合物手性薄层色谱保留指数的相关性。为了评定所得预测模型的稳定性,文中运用了交叉验证法。结果表明,由人工神经网络方法(BP法)所得数学模型比较稳定,且明显优于多元回归分析结果。

First-principles investigation on the elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os)

The elastic, magnetic and electronic properties of MFe3N (M = Fe, Ru, Os) are investigated via first-principles calculations. The calculated results are in agreement with the experimental and other theoretical data. The high ratios of bulk modulus to shear modulus 2.7, 2.0, and 1.8 for gamma'-Fe4N, RuFe3N, and OsFe3N, respectively, indicate that they have good ductility. gamma'-Fe4N possesses the largest B/C-44 (3.41) ratio, which suggests that it is much prone to shearing. The net magnetic moment per formula unit decreases from 9.90 for gamma'-Fe4N, 7.66 for RuFe3N, to 6.80 mu(B) for OsFe3N.

Self-assembly of diblock copolymer mixtures in confined states: A Monte Carlo study

The self-assembly of diblock copolymer mixtures (A-b-B/A-b-C or A-b-B/B-b-C mixtures) subjected to cylindrical confinement (two-dimensional confinement) was investigated using a Monte Carlo method. In this study, the boundary surfaces were configured to attract blocks A but repel blocks B and C. Relative to the structures of the individual components, the self-assembled structures of mixtures of the diblock copolymers were more complex and interesting. Under cylindrical confinement, with varying cylinder diameters and interaction energies between the boundary surfaces and the blocks, we observed a variety of interesting morphologies. Upon decreasing the cylinder's diameter, the self-assembled structures of the A(15)B(15)/A(15)C(15) mixtures changed from double-helix/cylinder structures (blocks B and C formed double helices, whereas blocks A formed the outer barrel and inner core) to stacked disk/cylinder structures (blocks B and C formed the stacked disk core, blocks A formed the outer cylindrical barrel), whereas the self-assembled structures of the A(15)B(7)/B7C15 mixtures changed from concentric cylindrical barrel structures to screw/cylinder structures (blocks C formed an inside core winding with helical stripes, whereas blocks A and B formed the outer cylindrical barrels) and then finally to the stacked disk/cylinder structures.

Preparation and chracaterization of novel graft copolymers of LLDPE

A series of novel fluorine surfactants, a, b, c, d, e and their acrylates, A, 13, C, D and E, were synthesized via poly( ethylene oxide) ( PEG) ( 200, 600, 1000, 2000, 5000) and perfluorooctane poly (ethylene oxide) ether as the main starting materials. Their chemical structures were characterized by means of FTIR and H-1 NMR. The surface activity and surface tension( y) of surfactants a, b, c, d and e were evaluated by maximum bubble pressure method. Surfactants A, 13, C, D and E were adopted as the grafting monomers of linear low density polyethere( LLDPE), and grafting reaction was carried out by melt reactive extrusion procedure. Their surface properties were characterized with measuring contact angle and XPS. It was found that the hydrophilic property of the graft copolymers was better than the palin LLDPE. Thermal properties of graft copolymers were studied by DSC. It was found that their crystalline temperatures of graft copolymers were faster than that of the plain LLDPE.

Conducting probe atomic force microscopy investigation of anisotropic charge transport in solution cast PBD single crystals induced by an external field

2-(4-Biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxdiazole (PBD) is a good electron-transporting material and can form single crystals from solution. In this work, solution cast PBD single crystals with different crystallographic axes (b, c) perpendicular to the Au/S substrates in large area are achieved by controlling the rate of solvent evaporation in the presence and absence of external electrostatic field, respectively. The orientation of these single crystals on Au/S substrate was characterized by transmission electron microscopy (TEM) and atomic force microscopy (AFM). Conducting probe atomic force microscopy (CP-AFM) was used to measure the charge transport characteristics of PBD single crystals grown on Au/S substrates. Transport was measured perpendicular to the substrate between the CP-AFM tip and the Au/S substrate. The electron mobility of 3 x 10(-3) cm(2)/(V s) for PBD single crystal along crystallographic b-axis is determined. And the electron mobility of PBD single crystal along the c-axis is about 2 orders of magnitude higher than that along the b-axis due to the anisotropic charge transport at the low voltage region.

Synthesis and crystal structure of cyclopentylindene rare earth complex (C5H9C9H6)(3)SMCl-Li+ (THF)(4)

Rare earth complex (C5H9C9H6)(3)SmCl-Li+ (THF)(4)( I ) was synthesized by reacting anhydrous SmCl3 with two equivalents of C5H9C9H6Li. From mix-solvent of THF and hexane, red color single crystals were obtained. The crystal belongs to a cubic system, space group P2(1)3 with unit cell parameters a= b=c= 1. 754 0(2) nm, alpha=beta=gamma=90degrees, V=5. 396 4(11) nm(3), Z = 4. The ten-coordinated samarium atom is bonded to three cyclopentylindenyl rings and a chlorine atom to form the anionic part of the title complex, ring centroids and the chlorine atom form a tortured tetrahedron around samarium. In the cationic part, lithium atom coordinates to four oxygen atoms of THF molecules to form a normal tetrahedron. The Sm-C(within the same ring) distance varies from 0. 268 to 0. 299 nm.

利用~1H-核磁共振谱计算环化丁苯橡胶的环化度和溶剂参与量

对环化丁苯橡胶的1 H 核磁共振谱进行了归属分析 ,并推导出计算环化度和溶剂参与量的公式。设环化丁苯橡胶的1 H 核磁共振谱图中化学位移为 7 0 ,5 4,4 9和 3 0～ 0处的峰强度分别为A ,B ,C和D ,则环化丁苯橡胶中丁二烯总物质的量 (X) =(B +C +D - 2A) /7 1 ,未环化的丁二烯物质的量 (Y) =B/2 +C/4,参与反应的二甲苯物质的量 (Z) =( 1 7 5A -B -C -D) /46 5,环化度 (P) =1 -Y/X ,溶剂参与量 (W ) =91 6Z/X。

Eu(Ⅲ)、Tb(Ⅲ)双酞菁配合物的合成及其LB膜的荧光性

合成了八-4-（正壬氧基）酞菁铽（Ⅲ）（A）、八-4-（四氢糠氧基）酞菁（Ⅲ）（B）、双酞菁铽（Ⅲ）（C）、八-4-硝基酞菁铽（Ⅲ）（D）,并通过元素分析、红外光谱、质谱和紫外.可见光谱加以确认。配合物B的π-A曲线表明它有很好的成膜性,Y型沉积形成的LB膜材料有很强的荧光响应,随着LB膜厚度的增加,荧光性增强掺杂邻菲咯啉形成的混合LB膜,其荧光性比纯膜强。n（配合物B）：n（邻菲咯啉）＝1：10时有最好的荧光行为.

Structure and Conformation of 2,3,6, 7,10,11-hexakispentyloxytriphenylene by TEM and Computer Simulation

Experimental electron diffraction patterns and high resolution images were used to determine the space group and unit cell dimensions of 2,3,6,7,10,11-hexakispentyloxytriphenylene. Subsequently the molecular conformation was calculated by energy minimized package in Cerius2. Using this method, we got the HPT crystal structure: space group: P6/mmm; lattice type: hexogonal; the lattice parameters are a = b = 20.3 angstrom, c = 3.52 angstrom, = = 90 degrees, = 120 degrees. The core of HPT is not perpendicular to the column. The angle between a axis and HPT core plane is 9 degrees which cannot be seen in b-c projection. The simulated ED patterns and HREM images are good agreement with the experimental ED patterns and HREM images.

Effect of the fold surface of the lamellae on the behavior of the trapped radicals in irradiated polyamide-1010

Two types of macromolecular free radicals -CH2CONHCHCH2- (a) and -CH2C=O (b) trapped in irradiated Polyamide-1010 (PA1010) and PA1010 filled with neodymium oxide (Nd2O3) were characterized by an ESR approach. It was found out that a was mainly trapped in the fold surface of the lamellae and b in the amorphous phase. This result suggested that trapped radicals mainly existed in the noncrystalline phases. The effect of the fold surface area of the lamellae on the behavior of the trapped radicals are discussed in this article. Whether for the specimens with similar crystallinities but different crystallite sizes or for those with the same concentration of neodymium oxide but different crystallinities, radical a exists dominantly in a specimen with a larger fold surface area of the lamellae. Under a certain circumstance, radical a can transform into radical b for a specimen with a larger fold surface area of the lamellae. It means that the fold surface area of the lamellae plays an important role in the transformation of radical a to b. (C) 1998 John Wiley & Sons, Inc.

Synthesis, structure and properties of alpha-Keggin-type of K6H3[ZnW11O40Al]center dot 9.5H(2)O

A new heteropolycomplex, K6H3[ZnW11O40Al] . 9.5H(2)O was prepared and characterized by means of elemental analysis, IR, UV spectroscopy, Al-27 NMR, electrochemistry and X-ray crystallography. The crystal of K6H3[ZnW11O40Al] . 9.5H(2)O is cubic, space group Fm-3m, with lattice constants a=b=c=2. 144 8(2) nm, V = 9.866(2) nm(3), Mo radiation, R = 0.057 8 for 497 independent data with [I>2 delta(I)]. The anion is of alpha-type Keggin structure with C-s symmetry.

Variation of crystallographic parameters in PEEKK with heat treatment temperature

Using the wide-angle X-ray diffraction method, the variation of crystallographic parameters of poly(aryl ether ether ketone ketone) (PEEKK) has been studied in different heat treatment temperatures. All the reflections and their intensities as well as their Miller indices are presented in detail according to an orthorhombic system. The investigation indicates that the unit cell parameters a, b, c and the unit cell volume V systematically decrease with increasing heat treatment temperature. This variation is interpreted by the change of conformation of polymer molecular chains during thermal treatment. The results calculated from the formula of degree of crystallinity (W-c,W-x) for PEEKK, which was derived based on X-ray scattering intensity theory and the graphic multipeak resolution method, are compatible with the density measurement (W-c,W-d) and calorimetry (W-c,W-h) values. (C) 1997 Elesevier Science Ltd.

ESR approach to free radicals trapped in irradiated polyamide-1010

Two types of macromolecular free radicals similar to CH2CONH(C) over dotHCH(2) similar to (a) and similar to CH2(C) over dot = O (b) trapped in irradiated polyamide-1010 (PA1010) and PA1010 filled with neodymium oxide (Nd2O3) were characterized by an ESR approach. It is found that (a) is prevailingly trapped in the fold surface of the lamellae and (b) in the amorphous phase. This result suggests that trapped radicals mainly exist in the non-crystalline phases. The effect of the fold surface area of the lamellae on the behavior of the trapped radicals is discussed in this paper. Whether for the specimens with similar crystallinities, but different crystallite sizes, or for those with the same concentration of neodymium oxide, but different crystallinities, radical (a) exists dominantly in the specimen with a larger fold surface area of the lamellae. Under certain circumstances, radical (a) can transform into radical (b), obviously for a specimen with a larger fold surface area of the lamellae. It means that the fold surface area of the lamellae plays an important role in the transformation of radical (a) to (b). (C) 1997 Elsevier Science Ltd.

大豆杂种后代过氧化物酶同工酶谱类型及其与亲本关系的分析

采用聚丙烯酰胺凝胶垂直板电泳方法分析有亲缘关系的37个品种(包括15个品种的亲本来源)萌发6天的大豆子叶POD同工酶谱。结果表明,不同品种POD同工酶谱共显示5～10条酶带,分A、B、C三区。以B区酶带色度深浅及数目变化为分类标准,可分为四种酶型:PB_1型、PB_2型、PB_3型和PB_4型。根据此酶型分析了每一个组合的品种与其两亲本。其中6个品种呈现偏父本酶型,6个品种呈现新酶型,2个品种的酶型与父母相同,1个品种呈现偏母本酶型。同时测定了13个组合的36个品种的POD比活力,结果指出:后代品种POD比活力都低于或介于父母本之间,后代比双亲POD比活力有逐渐降低的趋势。

Sn-Mo混合氧化物的缺陷结构及催化性能的研究

本文以1-丁烯在水蒸汽存在下选择性氧化制甲乙酮为典型反应,利用 XRD,ESR,IR,XPS,TEM 和 SEM 研究了 Sn-Mo 氧化物的结构与活性的关系.制备了8个样品,A,B,C,D,E,F,G 和 H 的 Mo/(Mo+Sn)分别为0,0.1,0.2,0.4,0.6,0.8,0.9,1.0.根据结构特征,可将 Sn-Mo 氧化物分为三组:第Ⅰ组 Mo/(Mo+Sn)≤0.2;第Ⅱ组0.2