柠檬酸铝/聚丙烯酰胺胶态分散凝胶反应动力学和机理的研究

采用粘度法研究了柠檬酸铝（AlCit)与部分水解取丙烯酰胺（HPAM）胶态分散凝胶体系的反应动力学。结果表明，胶态分散凝胶体系的交联反应是一级反应。并推导出胶态分散凝胶体系的反应动力学方程。     

Principal component analysis of the effects of wavefunction modification on the electrostatic potential of indole

The molecular electrostatic potential (MEP) of the indole molecule was calculated in a three‐dimensional grid in which the molecule was centered at the origin. To evaluate the dependence of MEP on the type of calculation, semiempirical, ab initio, and density functional theory methods with different basis sets were employed. The data matrix generated by these calculations was analyzed by principal component analysis (PCA). The appearance of outliers and the effect of wavefunction modifications such as the introduction of electron correlations and diffuse functions were highlighted by the use of PCA. The spatial localization of such effects around the molecule was possible from the loadings values associated with the graphical analysis of the grid points. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005     

A High Sensitivity Detection Method of Singlet Oxygen and Superoxide Anion

This paper, for the first time, reports a method that can be used as a highly sensitive probe for singlet oxygen (^1O2) and superoxide anion (O2^-) in vitro or in vivo. FCLA(3,7-dihydro-6-{4-[2-(N‘-(5-fluoresceinyl)thioureido)ethoxy]phenyl}-2-methylimidazo{1,2-a}pyrazin-3-one sodium salt), a chemiluminescence (CL) analysis reagent, has been reported to sensitively react with ^1O2 and O2^- to emit photons with a spectral peak of 525nm. In this work,when human serum albumin (HSA) was added into FCLA solution to enhance the CL intensity,approximately 20 times, compared to that without HSA. The enhanced CL had the same 525 nm spectral peak, identical to that without HSA. By gradually reducing the molecular oxygen content in the solution, we find that the auto-oxidation of oxygen molecules dissolved in the solution plays an important role in the CL process. Based on these experimental evidences, we propose a novel and highly sensitive detection method of ^1O2 and O2^- which may have a great potential in chemical and medical applications.     

Two—dimensional Network Crown Ether Complex.Synthesis and Crystal Structure of 18—Crown—6 Complex：[K（18—C—6）]2[Cd—（nmt）2]

The novel complex [K(18-C-6)]2[Cd(mnt)2][18-C-6-18-crown-6,nmt=1,2-dicyanoethene-1,2-dithiolate,C2S2-(CN)2^2-] was synthesized and characterized by elemental analysis,IR spectrum and X-ray diffraction analysis.The complex displays two-dimensional network structure of [K(18-C-6)] complex segments and [Cd(nmt)2] complex segment bridged by S-K-S,S-K-N and N-K-N interactions between adjacent[K(18-C-6)] and [Cd(mnt)2]units.     

Molecular structure and polarity of the C3NH carbene

Ab initio MP 2/4-31G ** calculations indicate that the most stable form of C₃NH is bent and singlet and that the linear structure corresponds to a maximum. The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C₃NH. MP 2/4-31G ** calculations predict a difference of polarity between linear and bent structures of 0.8 D.     

Theoretical study on the adsorption of aromatic compounds on platinum clusters

B3 LYP hybrid functional with LACVP* pseudopotential was applied for the optimization of geometries of complexes resulting from interaction of benzene, pyridine, naphthalene, and quinoline with Pt_n (n = 4, 7) clusters. For benzene‐containing complexes, the most stable form corresponds to a bridge adsorption, with benzene undergoing considerable geometric distortions, assuming a boat‐like conformation. C? H bonds are bended upward from the plane of the cluster. C? C bonds stretch, especially when they form π‐complexes with low coordinated Pt atoms. Some arrangements for pyridine complexes involving the N atom of the organic moiety undergo further distortions, apparently preserving a formal C? N π bond. Except for that distortion, the behavior of any heteroaromatic complex is similar to that of benzene in the same arrangement. The quinoline–Pt₇ complex can suitably be used for simulation of the cinchonidine (CD) anchorage over Pt. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

STUDY ON STYRENE-BUTADIENE BLOCK COPOLYMER FOR THE MODIFICATI0N OF TIRE TREAD

This paper mainly deals with the design and synthesis of a novel styrene-butadieneblock copolymer. When this copolymer is used in the tread portion of tyres, it can improvewet skid resistance and reduce rolling resistance without sacrificing its general physical-mechanical properties. The visco-elastic curve of tire tread using the novel copolymer asits rubber portion was showed. Reactivity ratios for two monomers in the polymerizingsystem were calculated. The diagrams of differelitial, integral and finite difference calculithroughout the whole molecular chain were presented. The influence of the micro- andmacro-structure of the copolymer chain on wet skid resistance and rolling resistance wasdiscussed     

树枝状大分子催化剂的研究进展

回顾了功能树枝状大分子在催化作用领域的研究成就，重点就活性中心在核附 近的树枝状大分子和表面含催化官能团的树枝状大分子的结构与催化作用进行了讨 论，并对其应用前景进行了展望。     

Optimisation of Supercritical Carbon Dioxide Systems for Complexation of Naproxen : Beta-Cyclodextrin

Supercritical carbon dioxide (scCO₂)offers several attractive scenarios for thepharmaceutical processing as an alternativeto aqueous and organic solvents. In thiswork naproxen, a widely used non steroidalanti-inflammatory drug with analgesic andanti-inflammatory properties, was chosenas a model drug. Its complexation with cyclodextrinsimproves the rate and extent of dissolutionof the drug, increase its rate of absorption and mayreduce the unpleasant side-effects of the drug.The interest in using this supercritical technologyled us to develop an experimental unit for the useof supercritical CO₂ as a processing medium forthe complexation of naproxen with beta cyclodextrin (CD).     

Investigation of some tetrazole derivatives of 1,8-naphthyridines

Several tetrazole derivatives have been prepared from 7-amino-2-hydroxy-3-phenyl-1,8-naphthyridine (Id). Evidence is presented to demonstrate that the tetrazole ring structure is the dominant species in the solid state and in alkaline solution while the open-chain azido form dominates in acidic solution. In addition it has been shown that the presence of a phenyl group in a position adjacent to the tetrazole nucleus apparently stabilizes the tetrazole ring.