Anionic clays pillared by heteropolyoxometalate Zn2Al-PW11Z (Z= Cr3+ , Ti4+ and V5+) were synthesized via ion exchange reaction. The IR spectra and XRD patterns showed that the layered anions remained the integrity of Keggin structure, and the gallery heights of the layered compounds were 1.01± 0.01 nm. The MAS NMR spectra of 27Al and 31P indicated the layered anion had little effect on the Al of the octahedra center of the hydroxide, but the layer and octahydron VO6 had great effect on the P of the layered PW11V. The peak of 31P MAS NMR split to the two peaks of -11.867 ppm and -14.031 ppm whose corresponding area retio is 2:1. All these results showed that the C2 axia of the heteropolyoxometalate in the layer was perpendicular to the brucite layer. Further experiments found that these compounds had high selectivity and activity for the esterification of acetic acid with n-butyl alcohol.

The biophore model of sulfonylurea herbicides (the training set contains 31 compounds) was obtained by using the advanced APEX-3D method. On the basis of the identilied biophore model, the activities of some known ALS inhibitors were predicted. Most of the predictions were in od agreement with experiments. The quality of the biophore model has been proved to be reliable. This research suggests a new approach for designing the new series of ALS inhibitors.

Electronegativity topologic index (ETI) method has been proposed for the numerization of structural information. The use of group electronegativity (ETIO) in ETI is more reasonable than that of the intrinsic state term used in the E-state model. The ETI method can be used for direct description of molecular structure information in atom level. Application example showed that the ETI method in combination with artificial neural network and regression to build QSAR model was suitable for some systems.

Ultrafine ZrO2 with high BET surface area and large pore size, as compared with that dried in air, was prepared by Super Critical Drying. In Super Critical Drying process, application of inert gas pressure could eliminate or reduce the gel shrinkage, so that the surface area and pore volume of ZrO2 could be increased and its particle size and pore size could be decreased.

The surface activity of C12H25N(CnH2n+1)3Br and its mixture with C12H25OSO3Na has been studied by surface tension method. The composition of the surface adsorption layers, micelles and molecular interaction parameters have been calculated according to the regular solution theory. The effect of polar group size has been investigated emphatically. It shows that the polar group size exerts a remarkable effect on the single C12H25N(CnH2n+1)3Br systems─— with the increase of n, cmc’s decrease successively; and γcmc’s increase at first（n＝1－2） and then decrease（n＝2－4）. This effect can be interpreted in terms of the steric hindrance, hydrophobic effect, HC-chain bending effect, and charge screening of the polar group moiety. In the mixthre of C12H25N(CnH2n+1)3Br and C12H25OSO3Na, the effect of polar size is less obvious.

Hexa nal ZnO films with the preferred growth orientation of c axis parallel to the substrate have been deposited by r.f. sputtering. An electrical field induced oxygen adsorption was observed on these films. Oxygen adsorption produced by illumination of a UV light or/and reaction with Ar plasma increased the conductivity of the films by 6-7 orders of magnitude and an accumulation layer displayed on the surface of the films.

Chemisorptions of NO on cation site of NiO(100) surface have been studied by means of DV-Xα embedded cluster model calculations. Two kinds of adsorption geometry have been investigated, i.e. bent and linear adsorption geometry with N-end atop the cation site. Caculation results show that: i) NO behaves as electron acceptor in the NO/NiO(100) adsorption system; ii) unlike those in the metal nitrosyl complexes, both electrostatic interaction and orbital interaction make contributions to the bonding between NO and the surface. The enhanced σ bonding in the N-O bond is due to the electrostatic effect from the surface electric field. Simultaneously, the IR data of the NO/NiO(100) adsorption system have been interpretated qualitatively.

 Using Gaussian 92 ab initio computer program, at the UMP2 level with a 6-311G* basis set, the equilibrium geometries of the ionic clusters N+2He, N+2He2 and N2+He3 have been optimized and identified through the analysis of vibrational frequencies.Dissociation energies of the three ionic clusters have been calculated at the UQCISD/6-311G**/UMP2/6-311G* level, and rotation potential barriers of N2+ in these clusters have been estimated at the UHF/6-311G* level indicating that N2+ can freely rotate in the Helium atmosphere. In addition, the excitation energy of B←X of N2＋He has been computed at the UCIS/6-311G* level. These results are in od agreement with the results obtained by Maier et al.

 The miscibility of PVC/PBD-b-PMMA blends has been studied. The results of DMA and TEM reveal that PBD-b-PMMA and PVC are partially miscible. The miscibility depends on the composition of the blends, the molecular weight of the component polymers, and the proportion of PBD and PMMA in the block copolymers. The miscibility of PVC-5 with the copolymers is better than that of PVC-3 and PVC-7. When the proportion of PBD and PMMA are almost equal, the miscibility increases with the molecular weight of PBD-b-PMMA.

Different size nanocrystallines CeO2 were synthesized and their diffuse reflectance absorption spectra have been measured. The absorption band in the region from 300 to 450 nm was assigned to the O2p-Ce 4f transition. It was found that a strongly red-shifted broad continuum of the absorption band occured as the decrease of the partical size. We have also measured the surface photovoltage as function of wavelength by SPS technique. And the absorption band was resolved to two peaks with different photovoltaic properties. Photovoltaic quantum size effect was observed by FMSPS measurement.

The phase behavior of the aqueous mixtures of C12H25N(CmH2m+1)3Br and CnH2n+1 OSO3Na (m=1,2,3,4. n=10,12) has been studied. It has been summarized that there exists commonly three concentration regions for the aqueous mixtures of cationicanionic surfactants. That is, the mixtures form homogeneous transparent solutions at low and high concentrations and heterogeneous region at mediate concentractions. It has shown that the ability forming homogeneous solutions for such systems increases with the increase of the sizes of polar groups and that of the effect of the length of hydrophobic moiety on the ability forming homogeneous solutions in high concentrations is not consistent completely with that in low concentrations, and sometimes the mixed system with short hydrophobic moiety has poorer ability forming homogeneous solutions than that with long hydrophobic moiety.

Bis(N-Phenylsalicylaldiminato)(1,10-Phenanthroline) Co(Ⅱ), C38H28N4O2Co,was synthesized and its crystal structure as been determined by X-ray diffraction method. The crystallographic data are as follows: monoclinic, space group C2/c, α=21.402(7), b=10.060(2), c=14.830(4)Å. β=109.19(2)°, V=3015.8 Å3, Z=4, M=631.57, Dc=1.39g•cm-3, μ=6.35cm-1, F(000)=1308, R=0.061, Rw=1.065. Two N and two O atoms from two bidentate ligands (L), other two N atoms from phen molecule coordinate the central Co(Ⅱ) ion forming octahedral configuration. Co-O, Co-N and Co-N(Phen) bond lengths are 1.995(5), 2.147(5) and 2.224(6) Å, respectively.

Equilibrium structures and stabilities for the carbon cluster C12 and carbon tube-alkane C12H12 were investigated by using of ab initio SCF method at the level of effective core potential 3-21G. Potential energies curves along the layer separation were calculated. The results show that there are two minima on the potential energy curve for C12, and one for C12H12. The process of C12H12 dissociating into 2C6H6 has a high barrier.

The formation and structure of liquid crystal in Tween 80, Tween 85, Tween 85-Span 80 and H2O systems were studied. At room temperature, the results of low angle X-ray diffraction showed that hexa nal liquid crystal was formed in Tween 80-H2O system, whereas in Tween 85- H2O and Tween 80-Span 80 (7:3)-H2O systems lamellar liquid crystal was formed. In two lamellar crystal phases the thickness of amphiphilic layer was 66.8Å and 68.0Å respectively. The penetration of water in Tween 85 liquid crystal phase was higher than in Tween 80-Span 80 liquid crystal phase.

The Ti-ZSM-11 zeolite was synthesized under hydrothermal condition. All samples of Ti-ZSM-11 showed an absorption at 960cm-1 - 980cm-1 in IR spectra, and the intensity of this band decreased with the increasing of the Si/Ti ratio. The IR spectra of TS-2 was compared with that of titanate, titania, amorphous silica and gel of reactant mixture. The resultes showed that this band was also observed in amorphous silica and gel of reactant mixture, but not found in titanate and titania. This characteristic absorption in TS-2 was assigned to a strectching of a [O3SiOTi] mode formed by a [SiO4] tetrahedral unit bonded to a Ti(Ⅵ) ion, and the position of this band was shifted with the different coordination circumstances of Ti atom.

The multiphoton ionization and fragmentation pathway of furan at 450nm is analyzed on the basis of statistical theory and Ladder-Switching model. Our calculation indicates that fragmentation takes plase after furan molecules absorb six photons of 450nm, C+ begins to appear after absorption of nine photons, production of C2+ ions needs absorption of at least 15 photons. Our interesting result is that C+ ions is produced by dissociation of C3H+, CH2+ and C3+ ions, not of C2+ ions. Theoretically computed relative abundance of C+/C2+ after absorption 15photons agrees well with our experimental results.

In the previous paper(Ⅲ), the following equation of solvent effect in organic chemistry was suggested:
Ei=a﹒Ai(1-Va﹒VAi)+d﹒Di(1-Vd﹒VDi)+E0
Where Ei is a physical or chemical property of the substrate in the solvent i and E0 is that in n-hexane. Ai and Di are constants of electron acception and donation effect of the solvent i respectively. VAi and VDi are constants of electron acception and donation space effect of the solvent i respectively, a and d are the sensitivities of E of the substrate vs the change of Ai and Di. Va and Vd are the constants of electron acception and donation space effect of the substrate respectively. In IR spectra E could be substituted by the wavenumber(ν). Ai and VAi have been established for 18 organic solvents (n-C6H14, n-C7H16, cyclohexane, CCl4, Ph-Me, ClCH:CCl2, Et2O, CHCl3, C6H6, CH2Cl2, ClCH2CH2Cl, Ph-NO2, THF, 1,4-dioxane, Et-NO2. MeCO2Et, Me-NO2, Me-CN).
In this paper Di and VDi have been established for these solvents. The equation also has been tested by the νC-X(X=Cl, Br) of five alkylhalides (t-BuCl, n-C5H11Cl, t-BuBr, Et-Br, EtC(H)BrMe) and νC=O of three carboxyl compounds (t-BuCOMe, Me2CO, MHB) and seven organotin compounds [(Ph2MeSiCH2)3SnO2C-C6H4-X-p(X=H-, CH3-, CH3O-, NO2-, F-. Cl-, I-)].
The relationship (ν=ρ﹒σ+ν0) between νC=O of organotin compounds and Hammett constants(σ) of the substituted groups in different solvents was studied and a relationship betweenρ and Ai, VAi, Di, VDi of the solvents was found.

The change trends of the glass structure of the three component system As-Ge-Te were studied by the method EXAFS, based on the phase diagram works of this system. That provides scientific basis for the preparation and the application of the above-mentioned system.

The structures and chemical states of SiO2/α-FeOOH and SiO2/α-Fe2O3 fine particles have been investigated by the technologies of HREM, XPS and CELS. The results show that a crystalline interface layer between SiO2 coating and α-FeOOH nucleus is formed, and its chemical composition is infered to be α-Fe2O3. In view of this, a mechanism of its formation is presented. The results also show that the coating of SiO2/α-Fe2O3 obtained from SiO2/α-FeOOH by a thermal treatment is converted from an amorphous to crystal, line one and its mechanism is discussed. In addition, the effects of the coating on the structure of vacant state above Fermi level of α-FeOOH fine particles have also been studied.