3D－QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis(CoMFA)

Comparative molecular field analysis (CoMFA),a three dimensional quantitative structure-activity relationship (3D-QSAR) method was applied to a series of diindolylmethane(DIM) analogs to study the relationship between their structure and their induction of CYP 1A1-associated ethoxyresorufin-O-deethylase(EROD) activity.A DISCO model of pharmacophore was derved to guide the superposition of the compounds.The coefficient of cross-validation (q^2) and non cross-validation(r^2) for the model established by the study are 0.827 and 0.988 respectively,the value of variance ratio (F) is 103.53 and standard error estimate (SEE)is 0.044.These values indicate that the CoMFA model derived is significant and might have a good prediction for the catalytic activity of DIM compounds.As a consequence,the predicted activity values of new designed compounds were all higher than that of the reported value.     

Pharmacokinetic detection of penicillin excreted in urine using a totally internally reflected resonance light scattering technique with cetyltrimethylammonium bromide

A quantitative analysis method for penicillins including ampicillin (AmP), benzyl penicillin (BP), oxacillin (OA) and amoxycillin (AmO) is proposed that makes use of the totally internally reflected resonance light scattering (TIR-RLS) signal from the penicillin at the H₂O/CCl₄ interface in the presence of cetyltrimethylammonium bromide (CTMAB), and enables the pharmacokinetics of penicillin taken orally and excreted through urine to be monitored. Penicillin is coadsorbed with CTMAB at the H₂O/CCl₄ interface in neutral solution, resulting in the formation of ion associates that display greatly enhanced TIR-RLS signals (maximum at 368–372 nm). This enhanced TIR-RLS intensity was found to be proportional to the penicillin concentration over the range 0.2×10^–6 to 2.2×10^–6 mol L^–1, with limits of determination (3) of 5.0×10^–8 to 7.0×10^–8 mol L^–1. Pharmacokinetics studies performed using the present method show that the excretion of orally-taken ampicillin through urine has a half-time of 1.05 h and an excremental quantum over 8 h of 49.3%, respectively.     

Interfacial forces and Marangoni flow on a nematic drop retracting in an isotropic fluid

Nematic-isotropic interfaces exhibit novel dynamics due to anchoring of the liquid crystal molecules on the interface. The objective of this study is to demonstrate the consequences of such dynamics in the flow field created by an elongated nematic drop retracting in an isotropic matrix. This is accomplished by two-dimensional flow simulations using a diffuse-interface model. By exploring the coupling among bulk liquid crystal orientation, surface anchoring and the flow field, we show that the anchoring energy plays a fundamental role in the interfacial dynamics of nematic liquids. In particular, it gives rise to a dynamic interfacial tension that depends on the bulk orientation. Tangential gradient of the interfacial tension drives a Marangoni flow near the nematic-isotropic interface. Besides, the anchoring energy produces an additional normal force on the interface that, together with the interfacial tension, determines the movement of the interface. Consequently, a nematic drop with planar anchoring retracts more slowly than a Newtonian drop, while one with homeotropic anchoring retracts faster than a Newtonian drop. The numerical results are consistent with prior theories for interfacial rheology and experimental observations.     

Crystal-to-crystal transformations of a microporous metal-organic laminated framework triggered by guest exchange, dehydration and readsorption

Single crystals of a neutral, microporous, laminated metal-organic framework (MOF)[Fe(pydc)(4,4'-bipy)]xH(2)O (1xH(2)O)(H(2)pydc = 2,5-dicarboxypyridine, 4,4'-bipy = 4,4'-bipyridine) were generated by hydrothermal synthesis, and its crystal structure was determined. 1xH(2)O retains the framework robustness to ca. 370 degrees C and is insoluble in common organic solvents. By soaking in MeOH and EtOH solutions, 1xH(2)O was transformed directly from the parent single crystals into single crystals of 1xMeOH or 1xEtOH, respectively. Meanwhile, 1xH(2)O shrank to the guest-free framework (h) or (v), respectively, under appropriate heating (up to 160 degrees C in N(2)) or vacuum treatment (10 mmHg) at room temperature. Compared to that of 1xH(2)O, the unit-cell volume of 1xEtOH slightly increases by 2.9%, whereas those of (h) or (v) are reduced by 8.2 and 6.6%, respectively. The anhydrous (v) was found to be highly chemically reactive, taking up ethanol vapor to furnish the solvated crystal structure of an 'expanded' framework 1xEtOH. In a mixture of ethanol-DMF or ethanol-benzene, a selective exchange process was observed, with only ethanol molecules exchanged into the structure due to the limited free size of the channels in the framework of. All the transformed crystals have also been characterized by X-ray single-crystal diffraction to understand the crystal-to-crystal transformation, which have different free volumes (6.5-20.4%).     

Curing behavior and toughening performance of epoxy resins containing hyperbranched polyester

The effects of the hyperbranched polyester with hydroxyl end groups (HBPE‐OH) on the curing behavior and toughening performance of a commercial epoxy resin (diglycidyl ether of bisphenol A, DGEBA) were presented. The addition of HBPE‐OH into DGEBA strongly increased its curing rate and conversion of epoxide group due to the catalytic effect of hydroxyl groups in HBPE‐OH and the low viscosity of the blend at curing temperature. The improvements on impact strength and critical stress intensity factor (or fracture toughness, K_1c) were observed with adding HBPE‐OH. The impact strength was 8.04 kJ m^?1 when HBPE‐OH reached 15 wt% and the K_1c value was approximately two times the value of pure epoxy resin when HBPE‐OH content was 20 wt%. The morphology of the blends was also investigated, which indicated that HBPE‐OH particles, as a second phase in the epoxy matrix, combined with each other as the concentration of HBPE‐OH increased. Copyright © 2004 John Wiley & Sons, Ltd.     

HZSM-5分子筛焙烧脱铝的27Al MQMAS NMR研究

用29Si、27Al魔角旋转固体核磁共振(MAS NMR)结合二维多量子魔角旋转(2D MQMAS)技术对焙烧脱铝的HZSM-5分子筛中铝的配位状态进行了研究.结果表明,HZSM-5分子筛经焙烧后,在化学位移(δ)45处出现一宽峰信号,其主要来自扭曲四配位铝.通过二维三量子铝谱计算出扭曲四配位铝的四极作用常数约为5.2 MHz.对700和750 ℃焙烧样品的铝谱进行分峰拟合,发现在δ 30处又出现一个小峰,归属为非骨架五配位铝.同时,在750 ℃焙烧样品的二维多量子铝谱中直接观察到非骨架五配位铝的信号.焙烧温度低于700 ℃,脱铝不明显；高于700 ℃,引起分子筛骨架的显著脱铝.焙烧还造成部分骨架铝的信号变得“不可观测”.     

Dinickel Complexes Bridged by Unusual (N,O,O′)-Coordinated α-Amino Acids: Syntheses,Structural Characterization and Magnetic Properties

Four novel dinickel complexes, coordinated by mixed ligands of tren and racemic amino acids, namely [Ni₂(tren)₂(dl-alaninato)(H₂O)]I₃·2H₂O (1), [Ni₂(tren)₂(dl-leucinato)(H₂O)]I₃·2.5H₂O (2), [Ni₂(tren)₂(dl-phenylalaninato)(H₂O)]I₃·H₂O (3), and {[Ni₂(tren)₂(dl-histinato)](ClO₄)₃·1.5H₂O} _n (4), have been synthesized and structurally characterized by X-ray crystallography, FTIR, u.v. and e.s. spectra. They represent the first series of dinickel(II) complexes bridged by the unusual (N,O,O)-coordinated -amino acids. In complexes (1–3), one of the nickel(II) centers is coordinated by four N-atoms of the tren ligand, one O-atom of the carboxylate group of the amino acidato ligand and one H₂O molecule. The other nickel(II) center is also coordinated by the four N-atoms of the tren ligand, one carboxylic O-atom and the amino N-atom of the amino acidato ligand, resulting in an asymmetric dinuclear core with chromophores of NiN₄O₂ and NiN₅O. In the polymeric {[Ni₂(tren)₂(dl-histinato)](ClO₄)₃·1.5H₂O} _n (4), the imidazole N-atom is also involved in ligation with nickel(II) and both nickel(II) centers have the same chromophore described as NiN₅O. The Ni...Ni distances are in the 5.5199(10)–5.5807(15)Å range. Analyses of the magnetic properties of complexes (1), (3) and (4) show that a weak ferromagnetic interaction exists between the two nickel(II) centers.     

掺溴聚-4-甲基-1-戊烯的合成研究

 液溴与聚-4-甲基-1-戊烯（PMP）的四氯化碳溶液反应，在光照条件下得到溴代PMP，通过红外与元素分析确证了其结构。并通过热重分析对其性能进行了初步的研究。研究发现，在光照条件下溴原子很容易与PMP中叔丁基上的氢原子发生取代反应，得到化学掺杂溴原子的聚合物。该聚合物在150℃以下比较稳定，在150℃以上就会失去HBr。采用此种方法，可得到掺杂均匀的低密度材料。     

647W灯泵浦大功率连续Nd:YAG激光器

 报道了一台灯泵浦大功率连续Nd:YAG激光器。对影响大功率固体激光器模块输出功率和光束质量的主要因素进行了理论分析，并提出提高激光器效率的措施：对聚光腔的形状、结构和材料以及冷却方式，泵浦灯的参数和材料，激光晶体的参数和镀膜进行优化设计，采用径向固定的谐振腔镜。该灯泵浦YAG晶体棒总体电光转换效率为4%，光束质量为22mm·mrad，输出功率647W。     

由季戊四醇合成季戊四硫醇的新方法

以季戊四醇为原料,先合成四对甲苯磺酸季戊四醇酯,然后四对甲苯磺酸季戊四醇酯与硫氰酸钾在N,N-二甲基甲酰胺中加热反应,生成了2,3,7,8-四硫螺[4,4]壬烷,2,3,7,8-四硫螺[4,4]壬烷经四氢化铝锂还原、酸化,得到季戊四硫醇.产物结构经熔点、红外光谱、质子核磁共振谱、拉曼光谱鉴定.