Multinucleax solid-state NMR was employed to study the silicon-substituted molecular sieve Si-VPI-5. 29Si and 27Al NMR suggest that Si can be incorporated into the framework of VPI-5 and the substitution of two silicon atoms for an aluminium atom plus a phosphorus atom is predominant. Such substitution is limited in a certain domain of the crystal and "silicon rich" regions are thus generated. 1H MAS spectra reveal that a small amount of silicon atoms substitute phosphorus only and SiOHAl groups are formed, which provides the acidic source for the molecular sieves. Si-VPI-5 prepared with silica gel as the silicon source exhibits a higher content of SiOHAL groups than that prepared with (EtO)4Si.

The Pb(NO3)2 and K2CrO4 were chosen as the interdiffusing electrolytes for periodic precipitation of PbCrO4 in an agar-agar gal. Six series of experiments in which the concentration of Pb(NO3)2 solution was different from another were performed under illumination and dark respectively. On the basis of phenomena of the experiments a possible mechanism of formation of periodic precipitation was reported. It was considered that the PbCrO4 was dissociated partly under the light radiation, the growth velocity of the colloid nuclei was increased, and therefore presence of light was favorable for pattern formation.

Single phase magnesium ferrites (MgFe2O4) were obtained by two different procedures. The observation by TEM suggested that the two samples were with particle sizes below 20.0nm. The results of Moessbauer spectra taken at 298K subsequently re vealed the completely or partially superparamagnetic natures of the two samples for their fine particle volume. Far-IR results first demonstrated the presence of double-splitting of V2 band for MgFe2O4. The difference of structural features between the two samples was found by ESR analyses. The reason was discussed.

CO and/or NO adsorption on reduced Rh2/SiO2 and Rh2-V/SiO2 catalysts has been studied by in situ infrared spectroscopy. The catalysts were prepared from Rh2 (CO)4Cl2 as a precursor. Three kinds of Rh sites are identified by CO adsorption corresponding to absorbance bands at 2085, and 2028cm-1 (RhⅠ(CO)2), 2060cm-1 (RhⅡCO),1867cm-1 (Rh2ⅢCO), respectively. IR bands of NO adsorption on Rh sites appears at 1748and 1648cm-1, which can be assigned to Rh-NO and Rh-Noδ- species, respectively. Addition of vanadium oxide to Rh2/SiO2 catalyst, decreases remarkly the number of RhⅡ and RhⅢ sites, and enhances the bond energy of RhⅠ(CO)2. The vanadium promotion is suggested as due to the electron transfer from Rh°to vanadium ions on Rh2-V/SiO2 catalyst. The results obtained from CO and NO adsorption on supported Rh and Rh-V catalysts derived from cluster and metal salt precursors, i.e., Rh2 (CO)4Cl2 and RhCl3, have been compared. It is found that the intensity of linear adsorbed CO on Rh2/SiO2 catalyst is more intense than that on Rh/SiO2 catalyst, this indicates that more Rh°sites were produced on Rh2/SiO2 catalyst. Rh2-V/SiO2 catalyst exhibits stronger electronic interaction between Rh metal and vanadium ions than that on Rh2-V/SiO2 catalyst.

The characteristics of CO and NO adsorptions on surfaces of CuO(110) andCu2O(110) have been studied by using Self- Consistent-Charge Discrete Variational XαMethod (SCC-DV-Xα for short). The calculated results show that the molecules CO and NO are perpendicularly adsorbed on cuprous of Cu2O and cupric of CuO bonded with C and N atoms respectively. The order of chemisorption potential of the four adsorbed systems are: CuO-NO>Cu2O-CO>Cu2O-NO>CuO-CO. For CO or NO molecule chemisorbed on cupric oxide, the chemisorbed bonds are mainly contributed by the interactions of 3d orbitals of cupric with 2π molecular orbital (MO) of the adsorbates. While for CO or NO molecule chemisorbed on cuprous oxide, the chemisorbed bonds are mainly formed by the interaction of 3d orbitals of the top site Cu+ and 4s, 4p orbitals of the side site Cu+ with 5σ and 2π MO of adsorbates. Theses conclusions coincide with the experimental observations[1-7]. The selective chemisorptions of CO and　NO on the (110) surface of cupric and cuprous oxides are discussed by analysis of the potential curve, density of states （DOS）, bonding characters and the electrons transfers.

AM1 molecular orbital method has been used to study the thermal eliminations of carbonic acid and its esters. The results obtained show that the activation energies of the thermal eliminations are determined by the group R’ and the migrating group R.

Galanthamine is an inhibitor of acetylcholinesterase and a potent drug to treat Alzheimer’s disease. According to the known pharmacological characterization of galanthamine and it s analogs, we conducted 3D-QSAR studies on this kind of compounds. The lowest energy conformations of compounds were obtained from molecular mechanics calculations. Then these conformations were used in the CoMFA analysis and 3D-QSAR was constructed. The dominant factor which affect activity was steric effect, whereas electrostatic effect only played an unimportant role. On the analysis of steric effect, we found that replacement of large group was disadvantage for the activity. The electrostatic features in different position were also acquired.

The procedure of estimating bond-length, bond-angle, torsional-angleparameters is described. Both quantum mechanics and molecular mechanics energies are calculated for the molecules whose parameters are sought .The difference of energies represent the contribution of the parameters .Some examples are presented.

The effects of lanthanide ions and their complexes of citrate and DTPA ligands on the fluldity of dipalmitoylphosphatidylethanolamine (DPPE) bilayers have been studied by FT-Raman spectroscopy. The results show that lanthanide ions of lower concentration decrease the fluidity of acyl chains of DPPE bilayers and change the conformation of C-C-C backbone from gauche to the trans lanthanide ions of higher concentration, however, increase the fluidity of acyl chains and increase the gauche population of C-C-C backbone. Lanthanide complex of citrate have no effect on the fluidity of acyl chains of DPPE bilayers in the region of experimental concentration, but La-DTPA complex increase slightly the fluidity of acyl chains. The results also indicated that lanthanide ion of lower concentration changed the lattice packing of hydrocarbon chains from hexa nal form to orthorhombic form, but it is still in hexa nal or distorted hexa nal lattice cell in the gel state in the presence of metal ions and lanthanide complexes of higher concentration.

Gas-phase HeI ultraviolet photoelectron spectra of m-dicyanobenzene, P-dicyanobenzene and 1,2,4,5-tetracyanobenzene are given in this paper. Photoelectron spectra are assigned using MNDO molecular orbital calculation and correlation analysis for benzene and each cyanobenzene. It may be pointed out that there is some effect of the substituted position and numbers of -CN group on the relative ordering levels, splittings and the levels of the two orbitals splitted by elg(π) of benzene.

The coherent potential approximation (CPA) is used in the calculation of the vibrational spectra for absorbed 12CN- /13CN- mixtures on ld. The theoretical results are compared with the surface IR-spectra of 12CN-/13CN- mixture absorbed on rough Au-electrod. The results show that in the systems consisting of isotopic mixtures of CN-on Au(100), molecules interact mainly through their dipole fields.

Effects of various factors on the reaction conversion were calculated by the application of self-programmed software and thermodynamic data; Activities and selectivities of various ZnO/silica-based catalysts were compared; Reaction mechanism based on thermodynamic equilibrium and products distribution of the reactions was also discussed

The chemical state of sulfur impurity in metal-free phthalocyanie has been studied by high resolution double crystal X-ray fluorescence spectrometer, in order to understand that the rare concentration of impurity sulfur plays an important role in promoting the performance of double layered photoreceptor. The results obtained by high resolution double crystal X-ray Fluorescence Spectrometry and X-ray photoelectron Spectroscopy method showed od agreements, indicating the sulfur being in the chemocal state of S4.

The interactions between C8H17(OC2H4)nSO4Na (C8EnS; n=0, 1, 3) and C8H17NC6H5Br(C8Py), C8EnS and CmH2m+2NC5H5Br (CmPy; m=10, 12, 14, 16), t-C8H17C6H4(OC2H4)9.8SO4Na (C8φE9.8S) and CmPy in micelles have been studied by surface tension method. The partial ternary "phase diagram" of C8EnS-C8Py-H2O and C8EnS-C12Py-H2O systems have been obtained. The results show that with the increase of n, the interaction between C8EnS and C8Py decreases and the stability of aqueous solution of C8EnS-C8Py increases. With the increase of m, the interaction between C8E3S and CmPy increases and the stability of aqueous solution of C8E3S-CmPy decreases. The interaction between C8φE9.8S and CmPy is strong while the aqueous solution of C8φE9.8S- CmPy is still very stable.

The new method of Pseudo-Static Ebulliometer for determining osmotic coefficients of nonaqueous electrolyte solutions was developed at constant temperature. Aset of experimental apparatus was constructed. This apparatus was calibrited with NaCl, NaBr in methanol solvent. The results are consistant with the literature values, showing that the apparatus is reliable and the accuracy is high also. The osmotic coefficients of solutions of Nal, Me4NCl, Bu4NBr in methanol solvent were measured at 298.15K. The results are fitted by Pitzer equation. The activity coefficients of salts in methanol are calculated using Pitzer’s interaction parameters obtained. The method is rapid, convenient and accurate, compared with the traditional static and isopiestic methods. It gives a powerful tool for measurement of the osmotic coefficients of nonaqueous electrolyte solutions.

The electrochemical behavior of catechol, hydroquinone and resorcinol on GC and PPy/GC electrode surface were studied by CV and RDE method. The results indicated that these three substances could be oxidized electrocatalytically on PPy film electrode. The possibility of fabrication of amperometric electrochemical sensor for catechol was also studied.

The methylamine and 2,4-dichoro-5-intropyreddine have been optimized by ab initio method at DZ basis function level. In the equilibrium geometry of reactant(Ⅰ),there are 28.6 ° degrees of dihedral angles between the pyrimidine plane and nitro group plane. The electrostatic potentials and molecular orbital properties for the reactant(Ⅰ)and methylamine are discussed too. It can be concluded that the 4 site of reactant(Ⅰ) is easier than the 2 site to proceed amination reaction. This conclusion is in od agreement with experiment results.

Silicon clusters are produced by a new chemical method. Comparing with the preparation method using laser evaporation, large amount of silicon clusters could have been obtained by this chemical decomposition of silicane and the clusters produced is stable in atmosphere. The FAB-MS spectra of the clusters is also discussed in this paper.

Lenard-Jones 6-12 potential has been used to simulate the surface processes of face-centered cubic C60. A concerted exchange mechanism was found most favorable for the migration of a C60 molecule absorbed on fcc (100) surface. A Monte Carlo simulation has shown that slabs in fcc (100) and (100) surface melt in layers in the temperature range of 700K-1000K.

This paper presents the experimental investigation of SERS spectra of the corrosion-inhibiting properties of 2-aminobenzimidazole and 6-nitrobenzimidazole on the copper electrode. The result suggests that the two molecules, except the loss of portons, are nondissociatively chemisorbed on copper and that adsorption occurs solely through interaction of the nitrogen atom with the copper substrate in the imidazole moiety. Their different abilities to act as corrosion inhibitors are discussed from the viewpoint of the cyclic voltammogram and the structural information obtained from SERS. An adsorption process for the molecules on the copper surface is also discussed.