The local structure of β-BaB2O4 melt at 1400 K has been studied by using the method of molecular dynamics simulation. The radial functions simulated show agreement with the recent experimental results of X-ray diffraction. The calculation of bond order parameters indicates that the local structure of the melt can be described by the model of linear combination of 0.11 tetrahedrons BO4 and 0.89 planar triangles BO3. In the process of crystal growth the existing of many planar triangles BO3 in the melt maybe favorable for the forming of planar boroxol rings B3O6 near the crystal interface. The statistics of rings and chains have been done and some isolated BO3, pyroborate B2O5,chain（－B－O－）n and isolated B3O6 rings are found in the melt which is in agreement with HTRS experimental results. A large (－B－O－)n network is also found and it is suggested that the planar BO3 units are mainly existed in the network but isolated.

The μ-conotoxins block ion flux through voltage-dependent sodium channels in skeletal and in electric organs with high selectivity. We have studied the quantitative structure-activity relationships and developed a QSAR model of μ- conotoxin and its 17 derivatives by means of the descriptor scales Z1, Z2, and Z3 and the multivariate data analytical method PLS (Partial Least Squares in latent variable). The cross-validated R2 of the QSAR model is 0.813 and the correlation coefficient of yexp. and ypre. is 0.903. The QSARs indicate that 6 different amino acid positions (13, 19, 2, l2, 9, 17) may be of importance, where the guanidine group in the position No.13 and the large number ofpositive charges may be of great importance in the contribution to the activity.

 A series of soluble 2,9,16,23-tetrasubstituted free-base phthalocyanines were synthesized and studied spectroscopically. The lowest electronic transition energy and the lowest excited singlet state energy of the phthalocyanines substituted with alkyl, alkoxy and aryloxy groups can be correlated well with the Hammett's meta-directing group effect. While the strong electron-withdrawing group (nitro) and the strong electron-donating group (amino) may induce intense intramolecular charge-transfer which results in the formation of aggregates, marked distortion of the absorption spectra and quenching of the excited states. However, all the substituents have less influence on the vibrational level.

Three different reaction schemes for the cycloaddition reactions between methyleneketene and 5-methylene-1,3-dioxan-4,6-dione have been studied by means of semiempirical AM1 method. All the geometries of the stationary points on the reactions path have been optimized by energy gradient technique, and all transition states were characterized by vibration frequency analysis. The results can be summed up as follows: the cycloaddition of different double bond of methyleneketene with 5-methylene- 1,3-dioxan-4,6-dione are all concerted but nonsynchrorous, taking place through twisted transition states. An analysis based on frontier molecular orbital theory shows that the reaction mechanisms correspond to [4＋2] description. The activation barriers were calculated to be 24.07k J •mol- 1, 32.41 k J•mol-1 and 137.96 kJ•mol- 1 respectively. The regio-selectivity of the reactions observed by experiments was correctly predicted by the calculations.

The catalytic activity and the reactive properties of perovskite-type oxides catalysts La(1+x/2)Sr(1-x/2)Co1-xCuxO3 for CO oxidation reaction were investigated. Results showed that the catalytic activity for CO oxidation reached to a maximum when x＝0.4. The temperature for complete CO oxidation under atmospheric and experimental conditions was 168℃. According to the stoicheometry of catalyst, all catalysts were oxygen defect compounds. The active oxygen species on this catalyst was the adsorbed oxygen which was adsorbed on the surface lattice oxygen defect. It was also found that Co4+ existed in the catalysts and the sufrace active oxygen species was caused by the Co4+. It was concluded that CO oxidation reaction on this catalyst was carried out by the valence change between Co3+ and Co4+ which was adjusted by the adsorbed oxygen.

 The complete active space SCF (CASSCF) ab initio and second order configuration interaction (SOCI) calculation have been carried out for the electronic structures, the potential energy curves and the spectra constants of CdH molecule. Results show thatthe static interaction and dynamic interaction effects are considerably important for thespectral natures of CdH.

The effects of passivation and sulfidation on the bulk structure and surface properties of Mo2N were studied by using XRD, H2-TPD and TPS methods. The characterization results of Mo2N combined with the pyridin HDN activity show that the surface properties of Mo2N are changed significantly after passivation or sillfidatior in spite of the bulk structure unchanged. The H2-TPD profile for passivated Mo2N is obviously different from that of the fresh one and the pyridin HDN activity 0ver passivated Mo2N is much lower as well. According to the behavior of Mo2N in different passivating conditions and H2-TPD results, we suggest that the passivation 0f Mo2N produces Mo2 on the sample surface. Based on the H2-TPD profiles and the pyridin HDN activity over Mo2N samples which either had been sulfidized or not and the TPS profiles, we conclude that the surface structure of molybdenum nitride has been changed to sulfide under sulfiding condition.

 All-electron ab initio calculations of acetylcholine (Ach) ion have been carried out at the Hartree-Fock and the second order Moller-Plesset perturbation theory MP2 levels using 6-31G* basis set. Two stable conformations of gauche and trans forms of Ach have been found. It was found that after zero-point vibrational energy ZPVE corrections, at the Hartree-Fock level the gauche form is 0.24 kJ•mol-1 more stable than the trans, but at MP2 level the trans is 2.07kJ•mol-1 more stable than the gauche. The Harmonic vibrational frequencies have been computed at HF/6-31G* level. The Molecular Electrostatic Potentials, MEP contour maps of two conformations of the Ach based on MP2 wavefunctions are shown in this article.

Five CuCl2/NaY sytems prepared with different methods were studied by XRD. One system is prepared by giving heat treatment to the solid mixture of CuCl2 and NaY. The other four systems are all prepared by impregnation methods ,NaY impregnated in CuCl2 solution of absolute alcohol, 0.05 mol•L(- 1) H2SO4, de-ionized water and 0.1 mol•L-1 HCl respectively. The results show that under certain conditons,CuCl2 could spontaneously disperse onto the NaY surface. The maximum dispersion capacity (threshold) is much larger than the amount of Cu ions exchanged onto NaY surface by ion exchange methods. The thresholds are very different according to different preparation processes. They are subject to two factors: the water adsorbed on NaY surface and the prior adsorption of HCl on NaY surface. These two factors can markedly reduce the threshold of CuCl2 on the surface of NaY zeolite. Meanwhile, under certain conditions, the dispersion state of Cu ion NaY surface could be changed obviously. The higher the pH value of NaY zeolite surface and the calcination temperation, the more obvious the hydrolization of CuCl2.

 The electro-oxidation of formaldehyde on a ld electrode in a ld electrode in a solution containing 0.1mol •L -1 Na2CO3＋0. 1mol•L - 1NaHCO3＋0. 1 mol•L - 1 HCHO was investigated by cyclic voltammetry and in -situ FTIR spetroscopy . The experimental results demonstrated that the oxidation of formaldehyde at different potential range connected with different surface species of ld. At lower potentials, the main product of formaldehyde oxidation was HCOO-, and at higher potentials, the products HCOO- and CO2 were detected simultaneously. From the results, a possible reaction mechanism was proposed.

The title compound Fe_3(CO)_8(C_6H_5NC)(μ_3-S)_2 (Ⅰ) was synthesized by the reaction of C_6H_5NCS with Fe_3(CO)_12 at room temperature. The crystal and molecular structure of the title compound were determined by single ctystal diffraction method. Crystal data: monoclinic, space group P2_1/C, a=12.718(4)Å, b=26.164(10) Å, c=l3.741(7) Å, β=117.18(2) °, V=4067(2) Å3, Z=8, Dc=1.825 g/cm3. The structure was solved by direct method and difference Fourier synthesis, and refined by full-matrix Least-squares with anisotropic thermal paramaters, using 1990 observed reflections [Ⅰ＞3σ(Ⅰ)].The final residual factor was R＝0.076, Rw＝0.082. The substituted ligand (C_6H_5NC)in Fe_3(CO)_8(C_6H_5NC)(μ_3-S)_2 is connected to the Fe(3) atom of the distorted tetra nal pyramid Fe_3S_2 framework.

The heat capacities C_p and excess heat capaciries C_pE of four binary systems cyclohexanone-benzene, cyclohexanone-toluene, cyclohexanone-elhylbenzene, cyclohexanone-isopropylbenzene are measured at 298.15K and under latm by the Calvet microcalorimeter. The error of mole fraction is ±0.0002, of C_p±0.0085, of C_pE±0.055, and of temperature ±0.01K. The C_pE values of the four systems are always positive for whole ranges of mole fractions. The excess heat capacities decrease with the increase of number of carbon atoms of aromatic hydrocarbon. The experimental results are at variance with the Pri gine-Flory corresponding state theory. The effect of changes of solution orientational order on C_pE is also investigated. The intermolecular orientational order entropy parameter θ2S12 is introduced to the Flory model. The Flory model including θ2S12is improved for the estimation of C_pE values.

The interactions of two kinds of water-soluble porphyrins, Cu (NEAE) and H2PPS, with DNA have been investigated by microcalorimetry and UV spectroscopy. The experimental results show that Cu (NEAE) interact with dsDNA in the outside-bound mode, its binding number is 9～10 base pairs and its binding enthalpy △H＝-24.4kJ．mol-1. There are large enthalpy changes when Cu (NEAE) react with ssDNA. H2PPS can not react with both dsDNA and ssDAN, which demonstrats that the coulombic force is one of the important factors affecting the interactions of porphyrins with DNA.

The preparation of yttria-stabilised zirconia (YSZ) sol and the mechanismsof sol formation and sol-gel transition have been studied. The YSZ sol was prepared viacontrolled hydration of propanol zirconia alkoxide doped with yttrium nitrite. The sol formation process and gelling time are affected by many parameters such as water content,acetic acid content and the amount of propanol. The stability of the sol can be greatlyimproved by adding appropriate polymer.

Cubic and ellipsoide ultrafine monodispersed hematite colloidal particles were prepared by hydrothermal reaction from Fe(OH)_3 get in the presence of Sn4+ ions. The numbers of nuclei increase with the concentration of Sn4+ ions. The initial concentration of Fe(OH)_3 gel might approach to 0.5 mol﹒L- 1. The products were characterized by TEM and XRD.

Using the quantum self-trapping theory, the interaction model (IM) for calculation of vebrational spectroscopy for tri-atomic molecules has been devoloped, and the results for 16O3, 18 O3, SO2, HCN and DCN are in od agreement with the experirnental data. It shows that this method is superior to the NM and LM methods, and it is applicable to the calculation of high-excited vibrational states especially.

The photoionization spectroscopy of Si(CH3)3Cl in the range of 50 -130 nm was studied with synchrotron radiation source. The adiabatic ionization potentials of molecule Si(CH3)3Cl and radical Si(CH3)3 are 10.06 ±0.02 eV and 7.00±0.03 eV respectively. In addition, the appearance potentials of Si(CH3)2Cl+, Si(CH3)3+, SiCl+ and SiCH3+ were determined:
AP(Si(CH3)2Cl+) ＝10.49±0.02eV, AP(Si(CH3)3+) ＝ 11.91 ±0.02eV
AP(SiCl+) ＝ 18.64 ±0.06eV, AP(SiCH3+)＝ 18.62 ±0.02eV
From these, some chemical bond energies of Si(CH3)3Cl+ were calculated:
D(Si(CH3)2Cl+ - CH3) ＝0.43 ±0.02eV, D(Si(CH3)3+ - Cl) ＝ 1.85 ± 0.02eV
D(SiCH3+ - (2CH3 ＋ Cl)) ＝ 8.56 ± 0．06eV, D(SiCH3+ - 2CH3) ＝6.71±0．06eV
D(SiCl+ - 3CH3) ＝ 8.58 ± 0.06eV, D(SiCl＋- 2CH3) ＝ 8.15 ±0.06eV
D(SiCH3+- (CH3 ＋ Cl)) ＝8.13 ±0.06eV

Optical absorption spectra of radical anion C60- after light alkali-dopping have been studied by using an extended Hubbard model and two distinct induced spectra have been obtained. The result is in agreement with the experimental one. The spectra have been assinged theoretically and the reason for the induced spectra generation has been discussed.

Equilibrium constants for reactions of ZnT(p-X)PP(para-substituted zinc tetraphenylporphyrins) with ligands of the substituted imidazole in CH2Cl2 and several other solvents have been determined by visible spectral techniques, and Rose-Dra method. Electronic effects in metalloporphrins and effects of ligands, temperature and solvents were investigated. It was found that equilibrium constants for reactions of ZnT(p-X)PP with ligands follow Hammett equation. The changes of standard molar enthalpy△rHm and the changes of standard molar entropy △rSm of the reactions were obtainedfrom the plots of lnK vs. 1/T.

Mg-Al hydrotalcites with different Mg/Al ratios and their polyoxometalate intercalates were synthesized by direct ion-exchange reactions. The porous structures of the pillared products were studied by adsorbing various molecules with different, kinetic diameter on them. The results show that the porous structures of the pillared products can be adjusted either by changing the layer charge densities or by changing the pillar densities, i. e. the pore diameter will increase with the increament of the Mg atoms in the layers and the polyoxometalate charges in the gallery.