Our work shows that different compound orientations have different results in Comparative Molecular Field Analysis(CoMFA).For three analyzed compound series, the squared correlation coefficients of cross-validation(q2)could vary as largely as 0.30～0.40 among all possible orientations. The reason for this comes from the routine adopted by CoMFA which uses discrete, regularly arrayed grids to represent the molecular field. Therefore, different orientations may map their molecular fields differently onto the grid and accordingly give different results from partial least square (PLS)analyses. We have developed a method all-orientation searching, to seek for the orientation with the best CoMFA result. And ,we suggest that all-orientation searching should be incorporated into the standard CoMFA procedure.

On the line of multi-molecule-formed transition state mechanism, reaction of ClONO2 with HCl on ice surface was investigated with model system by theoretical ab initio calculations. In the gas phase, the barrier of reaction of ClONO2 with HCl is 240.2kJ•mol-1at MP2HF/6-31G(d) level. The barriers drop substantially with the involvement of water molecules. The barrier of reaction of ClONO2 with 2H2O•HCl is 4.6kJ•mol-1 at the same theoretical level which suggests that the reaction of ClONO2 with HCl can occur readily on ice surface. The detailed account will be published in near future.

 An empirical method is presented for calculating electronegativity of solid metal atom(Z),that is
X=Pexp(-KsR)
where P is Pauling's element electronegativity,1/Ks is the Thomas-Fermi screening lenthg, R is the radius of univalent metal ions. It is found that the X values can give better relationships between X and some thermochemical properties in catalytic process (such as work function, heat of adsorption, etc.)than Pauling's electronegativity.

The sol-gel process has been applied successfully to the preparation of small-sized CdS-doped silica glasses. Silica glasses containing 0.887.4wt% CdS were synthesized in a process in which ethylene diamine tetra-acetic acid (EDTA) or surfactant microenmulsion is added to obtain smaller size CdS crystal with narrower size distribution. These additives can be removed after the heat treatment during the densification procedure. The optical absorption edge of CdS crystals in doped glasses obtained by new methods exhibited larger blue shifts(comparing with the bulk absorption edge value of CdS crystal) than that without addition of EDTA or surfactant microemulsion in the preparing process. Thus the quantum size effect was found to be enhanced for glasses containing CdS prepared by the improved sol-gel process.

The photoionization-dissociation pattern of 1,4-dioxane has been studied by molecular beam. VUV from Synchrotron Radiation and TOF mass spectrometry. The possible fragmentation channel and structures of ion fragments(m/e 41 28 29 58 57)have been discussed on the basis of PIE curves, and a rearrangement reaction mechanism for the photoionization-dissociation of 1,4-dioxane has been proposed.

 Electrochemical Behaviors of Al in 1 mol•L-1 KOH solution without and with the addition of In3+or Ga3+ were investigated with potentiodynamic polarization and EIS techniques. Corrosion rates were measured by volumes of hydrogen evolved. The results show that though indium and gallium are the metals with high H2-evolution voltage, addition of In3+retards both anodic and cathodic reaction of the corrosion of Al in KOH solution and thus inhibits the corrosion, while Ga3+ accelerates the anodic dissolution process as well as the corrosion of Al in the solution. SEM verified the above results.

The pyrolysis reactions of four polynitric esters at twelve conformations have been calculated using SCF-MO-AM1 method at RHF and UHF levels respectively. It has been found that homolysis of O-NO2 bond into two radicals RCH2O•and •NO2 has lower activation energy and is the main path way of pyrolysis. α-H transition elimination reaction of breaking O-NO2with the products RCHO and HONO has quite high activation energy. A od linear relationship exists between the activation energy of homolysis of O-NO2 and the Wiberg bond order of this bond.

The morphologic characteristics of the clusters growth were studied by means of the model of self-adjusted growth of clusters under the field of nonhomogeneous potential which was simulated by the field of nonhomogeneous probability-density of the diffusion particles. The effects on the growth form of cluster as well as the field about the depth factorα, sticking coefficient t were investigated. The results show that properties of the field of nonhomogeneous potential are the main factors controlling the geomitrical morphologic characteristics of the clusters growth , the a and t factors have some effects on the action of the field. Theαfactor determines a dense extent and the t coefficient a compact extent for the growth form of cluster.

 The lattice energy of a series of high-silica zeolites was determined using the lattice energy minimization method. The results were compared to the lattice energy of dense polymorphs of SiO2. All high-silica zeolites frameworks are only 30～67kJ•mol-1 less stable than α-quartz This may imply that there is little energy barrier to the formation of high-silica zeolites frame-works and explain the structural diversity observed for high-silica zeolites. The relationships of calculated lattice energies and framework Structures was disscussed. The results revealed a od linear relationship between framework density of these molecular sieves and all-silica framework lattice energies.

By using cyclic voltage method, nano-structured platinum was electrochemically deposited on the surface of conducting glass sheet, forming a high specific surface, high activity platinum electrode for the new type photoelectrochemical cell. The highest specific surface of platinum is 37 m2•g-1 in our work. The mass exchange current of such an electrode in I-3/I- electrolyte decreases with the increasing of the deposition amount of platinum, but the exchange current density almost does not change. So, in the region which could be controlled, the high activity electrode can be formed by using very small amount of platinum.

 X-ray photoelectron spectroscopy (XPS) was used to study the chemistry and film morphology during titanium oxide deposition from aqueous solution on functionalized surfaces prepared by oxidizing the end-functional groups self-assembled on glass. Longer treatment of SAMs with hydrogen peroxide in acetic acid resulted in efficient conversion of the terminal group (SH-) to a sulfonate group. The deposition of thin films in TiCl4 solution of varied acidity gave different yields. and there are different oxidation states of Ti in the TiO2 thin film. The thin film showed excellent adhearence.

 Based on the crystal structural data, intramolecular hydrogen bonding (intra-HB) geometries and atomic partial charges at STO-3G level in 59 ortho-substituted phenols were calculated. As shown by the results, the bond lengths between the phenolic oxygen and its attached carbon atoms in benzene ring, the atomic partial charges of the phenolic hydrogen atoms and the endocyclic angles at the phenolic groups, all have approximate linear correlation with the acidic constants of the substituted phenols. There is a significant difference between five- and six-membered intra-HB rings. In most of six-membered rings, intra-HB are strengthened by the resonance, by which the characterictics of intra-GB in phenols could well be rationized.

 The one-dimensional tight-binding model and the one-electron chemisorption energy are used to study the absorption of CO on PtxCu1-x, PtxNi1-x and NixCu1-x with the coherent potential approximation (CPA).The results are as follows;
(1)For the systems of CO/NixCu1-x and PtxCu1-x chemisorption energy(△E) increase with the increase of Ni's content and Pt's content, resulting in an unstable chemisorption;
(2)For the systems of CO/PtxNi1-x, the most stable chemisorption occurs at the mole ratio of Pt:Ni8:2 and the most unstable chemisorption occures at the mole ratio 7:3.

Two kinds of new copper(Ⅱ) complexes with methionine Schiff bases have been synthesized respectively. EPR spectra of these complexes in polycrystalline powder and in three organic solvents were investigated at different temperatures. The bonding characterization of these complexes were discussed .The result shows that the in -place bond and the in -place bond in these complexes all play an important role.

 The HeI photoelectron spectra of dimethyl thioether, di-p-chlorphenyl thioether and di-p-tolyl thioether have been studied. To assign these spectra MNDO optimization and RHF/6-31G molecular orbital calculation for the named molecules have also been performed. The results show that: a) The lone-pair electrons of the sulfur atoms can be considered as an obstructor for complete molecular conjugation and so there is no conjugated π bond in the whole molecules; b)The electron which has been ionized by the lowest ionization potentials is bound mainly to the suflur atom, according to the features analysis of the lowest ionization potentials for the named system; c)The RHF/6-31G calculation results show that the lowest ionization potentials of the named compound are directly proptional to the composition of 3Pz of sulfur atom in the HOMO.

 The complex formation of 2-hexadecylcarbamoyl-8-hydroxyquinoline(HHQ) monolayers at the air/water interface by reaction with metal ions from the subphase was investigated using X-ray photoelectron spectroscopy. The formation of HHQ-metal complexes leads to the appearance of new peaks assigned to the metal ions. The information on stoichimoetry provided by XPS indicated that a metal ion is coordinated by two HHQ molecules for La3+ and Cd2+ ions, but by one HHQ molecule for Mn2+ and Ni2+ ions.

Oil-water interfacial viscosity for aqueous mixture of cetyltrimethylammonium bromide(CTAB ) and partially hydrolyzed polyarcylamide (HPAM) was studied. The results showed that interfacial viscosity dependends on the shearing rate and the hydrolysis degree of HPAM, the interfacial viscosity decreases with surfactant concentration A higher interfacial viscosity favors to enhance the emulsification stability of the aqueous mixture of HPAM and CTAB. Based on the experimental results, an explanation for CTAB-HPAM interaction at oil-water interface has been proposed.

The DNP-enhanced NMR experiment was performed on the DBF samples doped with free radicals. The experimental results show that it becomes very easy to perform the complicate NMR experiments under DNP enhancement. For the sample whose spin lattice relaxation is very slow, if it is doped with appropriate quantity free radicals.