The two-photon resonance-enhanced multiphoton ionization spectrum between 285 and 288.5 nm of the 5pπE2Πr(v’=1)←X2Πr(v’’=0) band of CF radical is reported. The band is rotationally analyzed, and the spectroscopic constants of the state are first derived: σ0 = 69566.38±0.52 cm-1, A'v= 46.4±0.3 cm-1, B'v= 2.565±0.017 cm-1, D' v = (8.6±1.2)×10-6cm-1.

XRD and FT-IR methods were applied to the studies of organic monolayer dispersion systems. Naphthalene, borneol, benzoic acid, salicylic acid, phthalic acid and tartaric acid were mixed with γ-Al2O3 and SiO2 separately. The results showed that the organic compounds can also disperse spontaneously onto the surfaces of different oxide-supports to become high dispersion states like the behavior of inorganic salts and oxides. The organic substances studied are more ready to disperse with 1ess carboxyl or hydroxyl groups on their aromatic nucleus, suggesting the migration on the surface of the support is rate-determining during the dispersion. This point of view is supported by the result of IR spectroscopy. The IR spectra of dispersed systems suggest that the carboxy1 may react with the surface hydroxyl groups of the support to form salt-like structures on the surface.

We report here the first measurements of momentum profiles for the propane (C3H8)valence orbitals using high resolution (△E=0.9 eV FWHM, △p=0.1 a.u.) (e,2e) electron momentum spectrometer. The impact energy was 1200 eV with binding energy l206 to 1232 eV and symmetric non-coplanar kinematics was employed. The inner-valence spectrum is in agreement with published photoelectron data. Excited ionic states corresponding to many-body electron correlation processes were observed for propane above 25 eV. The experimental momentum profiles were compared with calculations obtained using Hartree-Fock method with the minimum basis set and a high-level basis set, and also using density functional theory (DFT) local density and nonlocal density methods with a high level basis set. The agreement between theory and experiment for the shape of orbital electron momentum distributions is generally od.

Uniform particles of copper(Ⅱ) a11d chromium (Ⅵ) compounds were prepared by homogeneous precipitation from copper nitrate and ammonium dichromate solutions in the presence of urea. The effects of various experimental parameters on the composition, morphology, and size of the resulting particles were studied. The concentrations of metal salts varied over the raug2.0×10-4-3.2×10-3 mol•dm-3, with ratio [Cu(NO3)2]/[(NH4)2Cr2O7] = 2, and with the urea concentration 0.1-1.25 mol•dm-3. The aging was carried out at 78℃ over a period up to several hours. Thus, copper nitrate and ammonium dichromate solutions yielded spherical thorny particles which had the composition of hydrated copper chromate. Calcination of the particles at 400 ℃ produced CuCrO4, the particle morphology of which was retained.

This work reports the syntheses, crystal structures and properties of two mononuclear Mn(Ⅲ)-Schiff base complexes, [Mn(Ⅲ)(L1)(H2O)]ClO4•2H2O 1 and [Mn(Ⅲ)(L2)]ClO4•2H2O 2. X-ray crystallographical structure analysis confirms that the crystal of 1 belongs to the orthorhombic crystal system and Pna21 space group. Its cell parameters areα=10.932(7) Å, b=22.393(5) Å, c= 8.960(3) Å, V= 2193(1) Å 3, Z=4. Crystal of 2 belongs to the same crystal system and P212121 space group. Its cell parameters areα= 17.345(3) Å, b= 17.905(2) Å, c= 7.789(1) Å, V= 2418.9(6) Å 3, Z= 4. Electrochemical measurements show that complex 2 is a more stable electrochemical product and complex 1is more sensitive to the external electric field, by which the coordmation environment is confirmed to be a decisive factor m the determination of the stability of compound.

A new method which can estimate the binding affinity of an enzyme-ligand complex was applied to studying the inhibitors of thrombin. The three-dimensional structures of thrombininhibitor complexes were modeled from the crystalline structures of template compounds. Program SCORE was then used to predict the binding affinities of the complexes. Altogether 34 inhibitors of three series were analyzed. The calculated dissociation constants correlated well with the experimentally determined values. This result is much better than the ones given by standard molecular mechanics. By comparing the structures and the binding affinities of two inhibitors, it was demonstrated that this method could measure the contribution of each part of a ligand quantitatively and in turn give explicit structrue-activity relationships.

 A new method which can estimate the binding affinity of an enzyme-ligand complex was applied to studying the indole-based inhibitors for human synovial fluid phospholipase A2.The three-dimensional structures of phospholipase-inhibitor complexes were modeled by molecular docking and energy minimization. The bindmg affinities were calculated by program SCORE. All together 12 inhibitors were analyzed .The calc The calculated IC50 values fit well with the experimentally observed values By contrast, CoMFA studies of the same series of inhibitors yielded much poorer results. From SCORE's output, the pharmacophorc of phospholipase A2 inhibitors was also derived, which is valuable for designing novel inhibitors.

Densities of binary mixtures of glucose, fructose and sucrose with formamide solvent were measured at 298.15K. From these data, the apparent molar volumes of carbohydrates at infinite dilution were obtained. The cavity volume and the interaction volume between solute and solvent were evaluated by two methods. One is a modified scaled particle theory, which takes into account of the real molecular shape. Another is a combination of a geometrically consideration with a group additive approach, which can be used to analyze molecules of arbitrary shape. The calculated results by these two methods were compared with the results in water.

 The influences of the content of titanium, the variety of the alkali and the amounts of the templates in the gels on the synthesis of the TS-1 zeolites prepared by means of tetrapropylammonium bromide (TPABr) as a template were investigated by 1H→13C CP/MAS NMR, 29SiMAS NMR, IR, XRD and element analysis techniques. The results showed that the structures of the resultant TS-1 zeolites were transferred from monoclinic symmetry to orthorhombic symmetry with the increase of the titanium content in the framework. The added alkali didn't act as a template in the synthesis of TS-1 zeolites, but the strong alkali conditions were of benefit to the incorporation of the titanium atoms into the lattices. When the molar ratios of TPABr/SiO2 in the gels varied from 0.05 to 0.25, the Ti content in the framework showed independence of the amounts of TPABr in gels.

The wave equations of the hyperbolic reaction-diffusion equations for the low-concentration Brusselator are developed, and the stability of steady state, especially Turing instability, is studied. The results show that the Turing instability in hyperbolic equations is not confined by the condition that coefficients are not equal(Dx≠Dy). Bifurcation analyses are carried out and the limit cycle is discussed. The numerical studies are also made.

Based on results of the lst and 2nd papers of the present studies, the procedure of data processing was developed further. Through the variation of the temperature of the reaction system the apparent Gibbs free energy of activation (△G≠0) for direct oxidation of HCOOH on Pt(100),Pt(111) and Pt(110) single crystal electrodes was obtained for the first time. Under the standard states defined in the present study i.e, at 0.0V/SCE.298.15K and 1.013×105Pa, the apparent Gibbs free energy of activatiou for HCOOH oxidation has been evaluated as 32.2±0.5 kJ.mol-1 on Pt(100), 25.8±0.4 kJ•mol-1 on Pt(111) and 10.1±0.2 kJ•mol-1 on Pt(110), respectively. It has been found that the transfer coefficient (β) of HCOOH oxidation is independent of temperature in the range between 283.15~303.15K, but varies with the surface atomic arrangement of Pt single crystal electrode and yields the same variation order as that of the apparent Gibbs free energy of activation.

 Kinetics of tetrabromo-bisphenol-A epoxy resin (TBBPAER ) cured with 4, 4'-(DDM) was studied by isothermal differential scanning calorimetry (DSC),The reaction heat of the curing reactions of TBBPAER/DDM was determined, and the curves of dα/dt αand α t at different temperatures were obtained. The results indicate that the mechanism of the isothermal curing reactions of TBBPAER/DDM follows autocatalytic reaction. The autocatalytic behavior can be well described by Kamal equation, meanwhile, the difference of the effect of diffusion on the reaction at different temperatures can be obviously shown, The kinetic parameters,k1,k2,m and n, were computed using the nonlinear regression technique. The apparent activation energies for k1,k2 are 52.2 KJ.mol-1 and 46.5 kJ'mol-1, respectively, The average values of m and n are 0.18 and 1.68, respectively.

The phase transition and microenvironment properties of the vesicles from tri-ethanolamine dilaurate(2RNC_2) in the diluted solution of chloride acid have been studied by means of DSC and fluorescence method. It is shown that the micropolarity of the vesicles increased with the decrease of the pH value of the solution, but the phase transition temperature, microviscosity of the vesicles approached the maximum values within pH 23 range. The foaming ability of the solution also reached the best effect within the same pH range.

The standard enthalpy of formation (ΔfHm,298KΘ=-2510.73kJ•mol-1) of a new double salt K2Mg(IO3)4•2H2O was determined by calorimetry. The standard free energy (ΔfGm,298KΘ=-2061.9kJ•mol-1) and standard entropy (Sm,298KΘ=258.27J•K-1•mol-1) were calculated.

 The relaxation properties of water saturated in porous core are discussed and the distribution of proton transverse relaxation time and bi-exponential model of longitudiual relaxation time are obtained, which provide an illustration for two-model of fluids saturated in porous media. The cutoff value of T_1 based on relaxation specific property of fluids in porous core is adopted to improve the correlation between permeability and ?4T1b2.

Surface-modified LaPO4 nanoparticales were synthesized in the mixture solvent of water-ethanol with the surface modification age of dialkylphosphate. The conditions of synthesis and characterization were discussed. The results indicated that nanoparticle core of LaPO4 and surface-modified layer were formed. The surface-modified nanoparticles of LaPO4 can be dispersed in organic solvent and has better lubricating properties.

The properties of La_0.45Ce_0.2Nd_0.2Pr_0.15Ni_3.55Co_0.75 alloy electrode com-pared with those of La_0.65Nd_0.2Pr_0.15Ni_3.55Co_0.75Mn_0.4Al_0.3 have been investigated, in addition, the effects of Ce have been disscussed. The La_0.65Nd_0.2Pr_0.15Ni_3.55Co_0.75Mn_0.4 alloy electrode shows a high discharge capacity and rate capability but low cycling stability. With partial substitution for La by Ce, i.e. the La_0.45Ce_0.2Nd_0.2Pr_0.15Ni_3.55Co_0.75 alloy electrode shows a od cycling stability, which decays only 12% of maximum capacity (310 mA•h•g-1) after 300 cycles.

The crystal structure and infrared absorption spectra of nanocrystallines Dy1-xSrxCoO3-y (0.0≤x≤1.0) were studied. The results show that the latttice parameters were bigger than microcrystallines. The mixed oxides crystallized in orthorhombic (0.0≤x≤0.5) or tetra nal system (0.6≤x≤0.9) or hexa nal system (x=1.0 ). With symmetry centre of crystal structure variation, the spectra bands of nanocrystallines were fissioned. The infrarea absorption spectra of nanocrystallines appeared as quantum size effect.