SiO2 supports chemically modified by amine, imidazole were prepared and used to support Mn(TPP)Cl, Mn(TDCPP)Cl for constructing the biomimetic systems of cytochrome P-450 with the single oxygen donor (NaClO) as the terminal oxidant. With such catalytic systems, the propylene could be epoxidized under mild conditions in the aqueous solution of sodium hypochlorite. This fair catalytic behavior compared with that of the unsupported Mn(TPP)Cl was ascribed to the axial ligation of organofunctional group on the SiO2 surface to the central metal of the metalloporphyrins, and the site isolation of active centers which would prevent the formation of μ-oxo-dimers.

On the basis of population rate equation of multiphoton ionization and fragmentation processes, the controllability of fragmentation process in MPI experiments of polyatomic molecules is analyzed in this paper. Curves of ionization efficiency and mean energy < E > of ions versus laser intensity were calculated for different ionization schemes. From the calculation results, we find that only 1+1 ionization scheme, soft ionization and hard fragmentation can be controlled by changing the intensity of ionization laser. For 3+1 ionization scheme , duo to additional absorption photons after ionization, the ions have already obtained internal energy far exceeds the dissociation threshold of the parent ion, so the parent ion formed by ionization can completely dissociate to daughters in the same laser pules. Our analysis can explain why parent ions didn’t appear in MPI mass spectra of furan molecule at 450nm.  

Ultrafine amorphous particles of Ni-B、Co-B and Ni-Co-B with different contents have been prepared by chemical reduction method. Nickel and cobalt contents in the particles can be easily varied by changing the ionic concentration of the aqueous solution. The XRD、TEM and electron diffractoin results show that the alloy particles are amorphous spheres, whose diameters are about 20 nm. The thermal stability of ultrafine amorphous alloy prepared at different conditions has been investigated by DSC method. It is found that there are differences of thermal stability for amorphous alloy of the same elements with different contents of for amorphous alloy of the same elements prepared at different conditions.

Structures of LB films based on tetrabenzylthio-tetrathiafulvalene/stearic acid(TBT-TTF/SA)(1:1)、bis(ethyldithio)tetrathiafulvalene/stearic acid (BEDT-TTF)/SA(1:1))and tetrahexadecylthio-tetrathiafulvalene/stearic acid(THT-TTF/SA(1:1))are described. The thickness per layer of LB films was obtained from the results of X-ray diffraction. The X-ray diffraction pattern shows that the layer structures of TBT-TTF/SA (1:1)LB film and BEDT-TTF/SA (1:1) LB film are controlled by SA molecules. The orientation angles of TTF derivatives and SA in LB films were calculated from the results of the polarized FT-IR. The layer structures of LB films were determined according to the molecular orientation angles. The thickness per layer obtained from the molecular length and the molecular orientation angles is consistent with that from the result of X-ray diffraction.

Dissociative excitation of CH3NO2 by collision with He(23S) and Ne(3Po.2)has been studied respectively by observing CH(A2△→ X2п,B2∑→ X2п) andC2∑ → X2п and H (Balmer) (only in the He(23S)/CH3NO2 reaction) emissions in the beam apparatus under single collision. The emission rate constants of A - X, B – X and C - X of CH and H produced from the He(23S)/CH3NO2 reaction were determined by using the reference reaction method. The nascent vibrational distributions and rotational temperatures of CH(A) were determined through computer simulation assumming a Boltzmann rotational distribution. The dissociative process and the formation mechanism of CH(A) were studied, and a two-body dissociative process through an intermediate CH3* for CH（A）was suggested.

 Three dimensional EHMO crystal orbital calculations for crystalline Ca3C60 and Ca5C60 are reported. The ground state of partially doped Ca3C60 is found to be insulating with an indirect energy gap of 0.5eV. In contrast, Ca5C60 forms a metallic conducting phase with a set of three half-filled bands crossing the Fermi level which is found to be located close to the peak of the density of state. The character of crystal orbitals near the Fermi-level for both Ca3C60 and Ca5C60 is completely carbon-like. In both cases, the Ca atoms are almost fully ionized and C60 molecules can form a stable negative charge state with six to ten additional electrons. The projected DOS of Ca atoms near the Fermi-level and the overlap populations between Ca and C are neglectible.

The effect of addition of K+ 、Al3+ on the structure of Zn-Co-O system was investigated by means of the Rietveld structure refinement. The results of Rietveld analysis show that there is a spinel phase (AB2O4) and a solid solution phase [(CoxZn1-x)O] in samples Ⅰ, Ⅱ and Ⅲ. The addition of K+ and Al3+ enhance the spinel phase content, while produce opposite effect on the bond valence of cations, the oxygen parameter, and the bond distance of the tetrahedra and the octahedra. The effect of addition of K+ and Al3+ on the oxygen parameters may be closely related to the oxygenous activities. According to the bond valence theory and the trend of the occupying site A or B by the cations and the Crystal Field Theory, it is supposed the spinel [ZnmCo(1-m)2+]Co23+O4 was produced in sample Ⅰand Ⅱ, and the spinel [ZnmCo(1-m)2+] [Con3+Al(1-n)]2O4 was formed in sample Ⅲ.

The equilibrium geometries of heteroatomic clusters Li2B2 have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set. The vertical excited energies and the oscillatior strengths have obtained from ab initio configuration interaction method. The results shows that transitions to 31B2、11B1、41A1 of Li2B2(C2v) and 11B2u、 21B1u、 31B2u of Li2B2(D2h) have considerable values of oscillator. And it is that single excitations (particle-hole transitions) dominate in the state with large intensity, but it is not only criterion for an intense transition.

The kinetics of isomerization of 1-butene over Lu2O3/SiO2 catalyst has been investigated by the flow-recirculation glass reactor. The heats of adsorption for 1-butene, 2-butene and water were determined by the pulse method. The kinetics of isomerization of 1-butene obeys the L-H mechanism Kinetic equation. We observed that L-H kinetic equation with two parameters is the od-conditioned equation. The L-H kinetic equation with more than three parameters is a ill-conditioned equation. The condition number of normal equation increases with the increase of parameter numbers for kinetic equation. In addition, we observed that the condition number is not less than the square of ratio of long to short in column vector for the coefficient matrix of contradiction equation.

The electronic structures of clusters Co6(μ3-E)8(CO)6(E:-S,-Se) have been calculated by using the DV-SCC-Xα method. The calculated results show that there are two types of MO energy distribution. Below -13eV forⅠ, the distribution of MO energies are discrete and sparse, but above the value (-13eV), the energy levels of their MO are relatively very dense levels. The same is true of clusterⅡ (-14eV). Also the MO energies belonged to Co-Co bonding all lie in the highest energy group but those belonged to Co-E bonding are more sparse and low. Finally, the negative or positive charge of atoms in cluters also is significant. Co charged 0.39(Ⅰ) and 0.26(Ⅱ), face-bridging S 0.54, Se 0.73, terminal carbonyl C-1.01(Ⅰ) and -1.14(Ⅱ). These festures are related to their chemical properties under discussion.

The adsorption characteristics of Zn2+ from electrolytic solution by activated charcoal have been investigated. It was found that the amount of adsorption of Zn2+depends mainly on pH value of the solution, added inorganic ions and containing Oxygen groups on the surface. The activated charcoal was treated with oxidation-negative ionizing (OA) method in order to produce more containing oxygen groups on the surface. The adsorption amount of Zn2+ on the treated activated charcoal increased remarkbly. It was also found that more times the activated charcoal was treated, the more powerful the activity of the surface, and the larger the adsorption the amount of Zn2+, so the charged grorps on the surface of activated charcoal are considered as the main adsorption activated sites for inorganic ions. The adsorption characteristics of various complexes of Zn2+ on the surface of activated charcoal have also been investigated. Three types of adsorption configuration of the complexes of Zn2+ on the surface of activated charcoal were suggested according to the experimental results.

The demonized water was added to the alkali metal salts of 2-ethythexyl phosphonic acid mono 2-ethylhexyl ester (HA) to form microemulsion of W/O type. The maximum contents of H2O in these systems reached up to the mole ratio (H2O/MA+HA) of 6.5(Li), 12 (Na) and 66 (K), respectively. They are stable when the temperature is lower than 65℃ and no water separation was observed in the ultracentrifuge under 30000r?min-1. Their electrical conductance and infrared spectra in the range of 800-4000cm-1 were studied. The variation of stretching absorption peaks of P=O, P-O-C and P-O-H and their oscillator strengths with the amount of H2O added have been recorded.

A hemicyanine dye containing an amphiphilic rare earth complex anion 4-[(4-N,N’ -(diethyl amino)phenyl)ethenyl]-1-hexadecyl-pyridinnium-Tri(1-phenyl-3-methyl-4-benzyol-pyrazolone-5)-(4-dodeconoyl-1-phenyl-3-methyl-pyrozone-5) dysprosium been designed, synthesized and characterized. Its floating monolayer film was spread by a dilute chloroform solution onto the pure water subphase by using a NIMA Technology LB Though at room temperature. The π-A isotherm shows that the film formation property is improved and the multilayer films are homogeneous. The molecular second order hyperpolarizability(β) is evaluated to be 5.4×10-28e.s.u. which is one of largest SHG material reported.

The mechanism of the formation of ZnO nanoparticle by mixing zinc acetate and sodium hydroxide in ethanol solution was studied. It has been found that there are two pathways to obtain ZnO nanoparticle: one is a fast process which is characterized by the direct dehydration of Zn(OH)2 when Zn2+ is in excess; another is a slow process which is featured by the formation of [Zn(OH)4]2- complex and the subsequent nucleation of ZnO particle when OH- is in excess.

The C2 selectivity of catalyst La2O3 in oxidative coupling of methane may be increased by doping small amount of CaO. Some experimental techniques were adopted such as measurement of fluorescence emission of Eu3+ doped into La2O3, determinations of the lattice parameters and XPS of the catalysts. The doping of CaO results in an increase in ambient symmetry of La3+ and in the concentration for creating oxygen ion vacancies in La2O3.

The kinetics of the decomposition of N2O on a catalytic surface is simulated by means of the Monte Carlo technique. The results show that the reaction rate is dependent not only to the mole fraction of N2O in gas phase, but also to the surface-O coverage. The surface-O coverage increases with the increasing of the mole fraction of N2O in gas. When the reaction gas is pure N2O, the surface-O coverage can be a constant, and it is independent to the pressure of N2O gas.

The electrocatalytic oxidation of ascorbic acid(AA) in H2SO4 solution at polyaniline(PAN) modified electrode was studied by cyclic voltammetry(CV). The electrocatalytic behavior was affected by the PAN film thickness(D), the pH values of solution, the AA concentration and the metalic cation. The results show that the peak current has od linear relationship with the AA concentration at pH=4.5, D=0.1μm in 1o-2 ~10-8mol?L-1 AA. The electrocatalytic activity was strengthened by Cu2+ and Fe2+ ions. The CV behavior was also investigated under the magnetic fields up to 0.7T(1T=104 Gauss). Plateaus of limiting currents were observed when the magnetic flux was directed in parallel to the surface of electrode. The phenomena were explained by the enhancement of mass transfer by magnetohydrodynamic (MHD) convection. The magnetic field effects was found to be pronounced at the slow potential scan rate of 10mv?s-1. But when the magnetic flux directed in perpendicular to the surface of electrode, the effect was not observed.

The multiphoton ionization and dissociation of Mn2(CO)10 in a supersonic moleclar beam is investigated with a XeCl excimer laser (308nm) and a tunable dye laser(430 ~ 448nm). The main fragment ions detected by a time-of-flight mass spectrometer include Mn+, Mn(CO)x+(x≦5), Mn2(CO)y+ (y≦9) and the parent molecular ionMn2(CO)10+. Additionally, metal cluster ions Mni+(i=2,3,4) and metal carbonyl cluster ions Mn3(CO)9,10+ and Mn4(CO)10+ are also detected. The Mn+ ion might be produced via a sequential photodissociation to form Mn atoms. The mechanism of the laserinduced multiphoton ionization and dissociation is discussed.