Cubic mesoporous titanium-containing silica(TiMCM48) can be synthesized by using mixed surfactants CTAB-CnNH2(n=8,10,12,14) as templates in basic medium. Characterization results obtained from the determination of XRD, TEM and N 2adsorption show that the products possess high-quality TiMCM48.The effect of the chain length of the alkylamine and the ratio of titanium to silicium on the structure of the cubic mesophases were investigated. It was revealed that the mesophase transition from cubic to lamellar structure occurred with increasing alkylamine chain length and Ti/Si ratio.

The mechanisms of the C(3P)+H 2S→HCS+H and C(3P)+H 2S → HSC+H reactions have been studied at the UMP2/6-31G(d,p),UMP2/6-311G(d,p),and G2 levels, and six transition states and three intermediates have been located along the reaction paths. The predicted path for the C(3P)+H2S→HCS+H reaction is: C(3P)+H2S→IM1→TS1→IM2→TS4→HCS+H, in line with the reaction process suggested by Lee et al. [1] in which only the intermediates were given. Our energetic results indicate that the C(3P)+H2S→HCS+H reaction is more favorable than the C(3P)+H 2S→HSC+H reaction, in agreement with experiment.

The concept of base stacking of nucleotides in solutions has been well accepted. However, direct evidence has not been found. Here we report for the first time the intermolecular NOE cross peaks between ATP (adenosine 5’-triphosphate) and GTP (guanosine 5’-triphosphate), which unambiguously indicates the base stacking of nucleotides in solutions. In 400 mmol•L -1 ATPGTP solutions, the base protons of ATP, AH2 and AH8, show NOE cross peaks with the sugar protons of GTP, GH1′,GH2′ and GH3′.Also there are NOE cross peaks between the base proton of GTP (GH8) and the sugar protons of ATP. Possible conformations of base stacking in solutions have been discussed, and the distance between the stacked bases is estimated.

Ce-Cu-containing catalyst (CeCuMgAl(O)) was prepared by coprecipitation whose catalytic activity for NO+CO in the presence of oxygen was examined and compared with the catalyst free of cerium. The effect of H 2O on the catalytic activity was also investigated. The results show that for NO+CO reaction in the presence of oxygen, the activity-temperature-window of CeCuMgAl(O) shifts to lower temperature than that of CuMgAl(O). The presence of H 2O gives rise to the significant changes of catalytic activity of these two catalysts in low temperature region: great reducing for CuMgAl(O) and intensive increase for CuCeMgAl(O) whereas no obvious effect in high temperature region. The synergy between CuCe oxides and thus much more Cu+ exist in the CeCuMgAl(O) than CuMgAl(O) are responsible for these differences.

The kinetics of the cure reaction for a system of bisphenol-S epoxy resin (BPSER),with succinic anhydride as a curing agent, was studied by means of differential scanning calorimetry(DSC).Analysis of DSC data indicated that in the first stage of the cure, the controlling reaction is of the autocatalytic nature. By using the model proposed by Kamal, two rate constants, k 1 and k 2,and two reaction orders, m and n were obtained. Rate constants k 1 and k 2 were observed to be greater when curing temperature increased. The overall reaction order, m+n, is in the range 2～2.5.The activation energies for k 1 and k 2 were 96.47 kJ•mol -1 and 79.63 kJ•mol -1 , respectively. Diffusion control was incorporated to describe the cure in the latter stages.

Transition metals copper, titanium, cobalt and iron substituted hexa nal mesoporous silicas(Cu-HMS, Ti-HMS, Co-HMS and Fe-Silica) were synthesized by using neutral dodecylamine(DDA) as templating agent. XRD and FTIR measurements indicate that the incorporations of Cu and Ti cause no deterioration of the quality of the 100 reflection of mesoporous materials, while the introduction of Co, and especially Fe obviously decrease the assembled effects of templating agent, and deteriorate the quality of the 100 reflection of mesoporous materials seriously. The catalytic tests indicate that Cu-HMS and Fe-Silica are very effective catalysts for the hydroxylation of phenol with 30% H 2O 2 in aqueous solution; and Ti-HMS is an effective catalyst for the epoxidation of styrene with TBHP.

The 1,4-dioxane and ammonia cluster system was studied by ab initio MO calculation. The geometrical structures of neutral cluster, ionic cluster and fragment ions have been optimized at different levels of the basis set. Calculated results showed that the stable equilibrium structure of the neutral cluster R(NH3)2 is a complex in the form of R-HNH2-HNH2. The equilibrium structure of the ionic cluster is very different in geometry from that of the neutral cluster. The results also revealed the significant difference between the two kinds of fragment ions and the corresponding neutral cluster.

A series of chalcone derivatives, were synthesized and a systematic measurement was carried out on their second harmonic generation (SHG) and the cutoff wavelengths. Their second-order nonlinear optical polarizabilities β were also calculated by CNDO/SCI method. The properties of these compounds were analyzed and it was found that (1) substituted bromo group in chalcome molecule could improve greatly the microscopic and macroscopic nonlinear optical properties;(2) bromo group is favorable for high transparency and thermal stability of the optical materials. So it can be said that bromo group is an excellent candidate group for designing effective organic nonlinear optical materials. Furthermore, the nonlinear optical properties can also be affected by the crystal structure. The high quality single crystals of BMC were grown by method of solution growth.

51V NMR was used as a new pseudo in situ and nondestructive analytical tool to monitor and identify possible products of [VS4-Cun] (n≤6) clusters. The reaction of (NH 4) 3VS 4/Et 4NBr/CuBr/PPh 3 systems with various molar ratios in CH2Cl2 were mimicked in NMR tubes. The reaction conditions for the formation of the [VS 4-Cu n] clusters with different coordinate number of copper atoms n were studied. The results show the influence of the ratio among the reactants on the products and reveal the reaction mechanism in solution. This method not only provides some information about reaction mechanism, but also provides a guide in the synthesis of some clusters such as V-Cu-S clusters with less or more coordinate copper number whose reaction conditions (solvent, temperature, pH etc.) are difficult to be determined.

The surface-modified CdS nanoparticle (named as CdS/AOTSO- 3) with surfactant, AOT, was synthesized by reverse micelle method. The fluorescence properties and photolysis behavior of this CdS were studied in heptane and pyridine. The results show that the fluorescence of the CdS nanoparticle is intense in heptane, but is strongly quenched by pyridine. These results are explained by the charge-transfer quenching mechanism. The viewpoint is also further proved by the photolysis experiments of the CdS nanoparticle in pyridine.

In the ARUP spectra for CO adsorbed on the K/Ru(1010) surface two peaks are observed respectively at 7.8 eV and 11.2eV binding energies. The peak 11.2 eV BE represents the CO-4a1 (5σ), which is forbidden under s-polarized light. According to the selection rule, the result supports the sp2-rehybridized model under the strong influence of coadsorbed K atoms on Ru(1010) surface and shows the CO bridge adsorption at 〈1210〉 azimuth.

The coordination compound of [Pb 2(TNR) 2(CHZ) 2(H 2O) 2]•4H 2O was prepared by using the aqueous solution of carbohydrazide, lead nitrate and sodium styphnate. The molecular structure of [Pb 2(TNR) 2(CHZ) 2(H 2O) 2]•4H 2O(C 7H 13 N 7O 12 Pb, Mr=594.43) was determined by using a single crystal diffraction analysis .The thermal decomposition mechanism of the title compound was studied by TGDTG, DSC and IR techniques. The crystal belongs to monoclinic with space group P2 1/n.The unit cell parameters are as follows: a=0.64700(10)nm, b=1.6074(3)nm, c=1.4883(3)nm,β=97.42(2)°,V=1.5349(5)nm3, Z=2, DC=2.572g•cm -3 ,μ(Mo, Kα)=11.080cm -1 , F(000)=1128. R=0.0422, Rw=0.0735. The binuclear lead coordination compound is bridged by two carbohydrazide molecules. The molecule has a symmetrical center. TNR 2- ,CHZ and H 2O coordinate with the central ions simultaneously.

The photoluminescence (PL) of the compound films made by implanting n-butylamine/ Rhodamine into the porous silicon films was studied. Comparison and discussion of the difference of PL of the compound films and the dyes were carried out. The PL of the compound films with different substrates was measured.

The fluorescent spectra of two series of sulfonated polyelectrolytes respectively labeled with dansyl and pyrenyl groups were determined as a function of volume fraction φ THF of THF in DMSO/THF mixed solvents. When φ THF 0.65, the maximum wavelength λ em and the intensity R F relative to that in DMSO for a band of dansylated samples, as well as I 1/I 3 for pyrene labeled samples varied slightly with increasing φ THF , indicating the capability of polyelectrolyte to maintain its chain solvation stable. As long as φ THF beyond 0.70, there was an abrupt drop in R F and λ em showing the sudden change in the chain solvation layer. I 1/I 3 decreased with an increase in the charge density of polyelectrolyte samples, suggesting the existence of aggregated structure even in pure DMSO.

The dependence of charge transfer resistances of electrodes in the aqueous Zn/V 2O 5 secondary battery on the Zn 2+ amount intercalated was studied by means of AC impedance experiments. The results showed that the electrode reaction on cathode was controlled by the diffusion of Zn 2+ at the beginning of the discharge process. With the increase of Zn 2+ amount intercalated into the cathode, the reaction became a kinetic controlled process, i.e.a process controlled by intercalation of Zn 2+ in V 2O 5.

The effect of Lanthanum content, calcinating temperature and calcinating time on the photocatalytic activity of Lanthanum doping TiO 2 was investigated. The study showed that samples treated under higher temperature and longer calcinating time exhibited higher photocatalytic activity. The X ray diffraction pattern revealed that the lattice of those samples was highly expanded. It is suggested that the highly distorted crystal lattice may be involved in producing more ways by which the hole was captured. Thus, the photocatalytic activity of samples treated under higher temperature and longer time was promoted.

Differential heats of H 2 adsorption on γ-Mo2N catalysts were studied by using microcalorimetry. Samples with high and medium surface areas (90 and 17 m2•g -1 ) present a homogeneous energetic distribution of surface sites, which corresponds with the preferential orientation of their (200) planes. Molybdenum nitride with low surface area (8 m2•g -1 ) displays a heterogeneous energetic distribution of H 2 adsorption sites. The higher initial differential heat of hydrogen adsorption observed for the low surface Mo nitride was attributed to species adsorbed on surface sites associated with the (111) plane.

The solution of MgSO4-H3BO3-H2O system containing 20%(mass fraction)MgSO4 and 2.5% H 3BO 3 was prepared and the experimental study of its crystallization at 180℃ were carried out in a high pressured vessel. Only a solid phase MgSO4•H2O was separated out from the system. The experimetal data were fitted. With the aid of simplex optimum method and Runge-Kutta digital solution of a set of differential equations, Single-nuclear interface reaction model (MB2) was selected to describe the process of crystallization of kieserite. the dynamic equation is as follows:
-dc/dt=0.064(2.24-c) 4/3 (c-0.290)2

The dispersion of urea onto the surface of clinoptilolite was studied. The data of XRD and IR clearly showed that urea can disperse onto the surface of clinoptilolite spontaneously and it has a threshold of 0.12g/g. The possible interaction between dispersion urea and the surface of clinoptilolite was discussed. This research has promising futural application.

The structure-affinity correlations of a series of benzamides for dopamine D 2 receptor imaging agents have been studied with SYBYL 6.4 software on SGI O 2 workstation. The results of conformational analysis and PM3 calculation have demonstrated that the coplanar effect of benzamides is one of the most important requirements for activity in vitro. The aromatic substituent in the 2 position is the main factor which influences the coplanar arrangement of pseudring (B) involving the amide moiety and the methoxy group relative to the aromatic ring, while the influences of other factors on this side such as the aromatic substituents in the 3 and 5 positions and the conformation of side chain may be neglected. The conclusion may be useful in understanding the interaction of D 2 receptor-ligand and designing new D2 receptor ligands.