logP is an important parameter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method, we proposed a new al rithm called XLOGP by introducing atomic parameters like atom accessible surfaces, van der Waals volumes and partial charges. Step-wise multiple regression on a test set of 400 organic compounds were carried out. The model was then tested by cross-validation. The final correlation coefficient for the whole data set fitting and for cross -validation is 0.982 and 0.971, respectively. This shows that the model obtained is valid both at data fitting and at prediction. Compared to other al rithm, this method can discriminate a common atom or fragment in different environment.

 The redox reaction of the aliphatic complexes [M(Ⅱ)(PnAO) H]+(M=Ni, Co, Cu, Pd) were studied by cyclic voltammetry. The CV data of these reactions were determined. A reasonable mechanism was proposed, which is a coupled mechanism of electrochemical and chemical reactions. The influence of metal ions and pH upon the formation of the quasiaromatic metal complexes was discussed. Furhtermore, it indicates that the absence of quasi-aromatic ring formed in some cases is due to kinetic properties, not thermodynamic reasons.

A series of NaCl/B2O3/Fe2O3 catalysts having a B/Fe atomic ratio from 0 to 0.3 and 0.25 of Na/Fe atomic ratio were prepared for the oxidative coupling of methane (OCM). It was noted that NaCl and B2O3 show a synergetic effect: NaCl/Fe2O3 produces mainly CO2, but B2O3/ Fe2O3 and B2O3/NaCl have poor activity. NaCl/B2O3/Fe2O3 catalyst has however high activity and selectivity. When the addition of B2O3 approaches 15 (at)%, the C2 yield and selectivity reach their maxima, 17% and 75% respectively. The C2H4/C2 ratio is as high as 76%. XRD, XPS, H2-TPR, O2-TPD and In-situ Mossbauer were employed to investigate the properties of the catalysts. Results show there is a synergetic effect between NaCl and B2O3 on FeOx surface. B2O3 modifies the redox ability of Fe2O3. The NaCl modified B2O3/FeOx has high reduction and lattice oxygen evaporation rates at 750℃. The high activity and selectivity of the NaCl/B2O3/FeOx catalyst are closely related with this synergetic effect.

A new way is developed for calculating the d-d excited energies by resolving many-electron Schrodinger equation based on MS-Xα method with overlapping atomic sphere and irreducible tensor method. As its applications, the d-d excited energies of Cr3+ complexes are calculated, and the root-mean-square devitation between calculated and experimental results are about 1.5kcm-1. The influence of overlapping term in MSXα equation on the electronic structure and d-d excited spectra of Cr3+ complexes are discussed.

The reduction of silver complex on different catalytic nuclei (Ag, PdS, Pt, and CoS) by hydroquinone was studied. Experimental results showed that the effect of different catalytic nuclei on the reaction rate are quite different, the sequence in the order of decreasing rate is Ag>PdS>Pt>CoS. It was also revealed that the reaction rate is proportional to the concentrations of the silver complex and hydroquinone. An electro chemical model cell, made up of silver or platinum electrode used as catalytic nuclei, silver complex and hydroquinone developer as electrolytes, was devised to measure the cathodic and anodic currents. Experiment showed that the change of current density measured is consistent with the rate of the raection. This result supports the theory of physical development.

The Ni(NO3)2/NaY and NiO/NaY dispersed systems were studied by XRD,EXAFS, and TPR methods. It has been found that Ni(NO3)2 is more readily dispersed on NaY than NiO. The dispersion threshold of NiO on NaY has been determined by XRD quanitative phase analysis, and it amounts only to 2% of the close packed monolayer capacity. Before the dispersion threshold NiO on the zeolite exists as the dispersed NiO phase and small NiO crystallites outside the zeolite cage. The dispersed NiO phase is more difficult to reduce than the small NiO crystallites. As the NiO content in the sample is increased above the dispersion threshold, the small NiO crystallites outside the zeolite cage grow into larger crystallites detectable by XRD.

The structure and thermodynamics of stearate Lamgmuir film were studied using Molecular Dynamics and the effect of head group model on the simulation was also studied. The monolayer experienced two phase transitions during compression. The molecular chains tilted to their neighbors with a collective behavior and the bigger the density of the film is, the less tilted the chains are. The disorder occuring in molecules is mainly caused by the torsion of the dihedrals at the two ends of the molecular chains. It can be seen from the comparison of different models that the distribution of molecules with charged heads is more disordered and the tilted angle is a little bit smaller than those of neutral heads, which shows the difference in head group and subphase could influence the results of simulation, and it is important to find more reasonable head group model to improve the simulation.

 Ab initio RHF/3-21G method has been employed to study the mechanism of the bimolecular thermolysis of HNCO. The results show that this reaction is a stepwise reaction. The first step is the dimerization of HNCO to form a four-membered ring intermediate, the second step is the dissociation of the intermediate to form the products HNCNH and CO2. The calculated activation barrier for the steps are 172.55kJ•mol-1 and 83.68kJ•mol-1, respectively. It can be seen that the first step is the rate determining step, its barrier is in od agreement with experimental data (activation energy: 176.40±16.30 kJ•mol-1). The second step is a fast step, the four-membered ring intermediate can not stay as a final product. The reaction can be described as a stepwise non-synchronous reaction.

In situ infrared spectroscopy has been used to study CO and/or NO adsorbed on reduced as/SiO2 and Rh-V/SiO2 catalysts. On Rh/SiO2 catalyst reduced at 573K,CO adsorption results in the formation of linear and bridged CO species as well as gem-dicarbonyl to give adsorption bands at 2060, 1867, 2085 and 2028cm-1 respectively; NO adsorption bands appeared at 1726 and 1650cm-1 .However, on V/SiO2 catalyst reduced at 573K, no CO bands were observed, and two NO bands appeared at 1907 and 1810cm-1.Furthermore, the NO bands shifted to 1890 and 1756cm-1 when the V/SiO2 catalyst was reduced at 773K. Introduction of vanadium to the An/SiO2 catalyst showed a slight effect on the intensity of the gem-dicarbonyl species and particularlly caused a remarkable decrease of the linear and bridged CO species in intensities. Simultaneously, the high frequeny band of the gem-dicarbonyl shifted upwards by about 10cm-1. These results indicate that the electron transfer from Rh0 to vanadium ions was enhanced in Rh-V/SiO2 catalyst. Also promotion of reduction of V oxide by Rh was observed during the pretreatment of Rh-V/SiO2 catalyst as detected by ESR experiment. From the results of CO and No coadsorption, it was found that the absorbed NO species decreased CO adsorption on Rh, particularly, the linear CO species was completely disappeared. For the effects of NO adsorption on CO adsorption, there are two possibilities: (1) direct replacement of CO with NO, (2) oxidation of Rh0 sites through NO dissociative adsorption. During the coadsorption, two possible intermediates, i.e., RhCONO and Rh(CO)2NO, were suggested for the surface process, which requires further investigation. 

New formulae for calculating activities of components from a binary simple eutectic phase diagram are presented in this paper. In the new formulae, activity coefficients are considered as functions of the composition of the system. Application of these formulae to system Cu-Bi shows that the new formulae are satisfatory.

Several cross-conjugate enone compounds with different electron withdrawing substituents have been synthesized. The spectroscopy and photophysical behavior of these compounds in different conditions were studied. Results show that TICT formation which depends strongly on the solvent polarity and electron withdrawing ability of substituents was observed for compounds with different electron withdrawing groups. For compound (Ⅳ) which possesses strong electron withdrawing ability, the TICT formation can be ob served in weak polar solvent, such as in toluene. But, for compounds (Ⅱ) and (Ⅲ), it can be observed in THF and ethyl ether, respectively. It can also be observed that the fluorescence quantum yields of these compounds are varied with the solvent polarity, and a maximum appears in this variation. Results obtained have been discussed preliminary.

129Xe NMR可以作为研究液体结构状态的探针．甲醇是一个与水结构差别最小的有机溶剂．本文研究了129Xe在甲醇-丁醇，甲醇-戊醇，甲醇-辛醇，甲醇-癸醇混合溶剂中化学位移随组成的变化，并测定了混合溶剂的密度和折射率．129Xe化学位移随混合溶剂的摩尔分数的变化为四条曲率很近的曲线，而化学位移随混合溶剂的体积分数的变化为斜率随多碳醇碳原子数增加的直线．这表明甲醇-多碳醇二元混合溶剂中不存在疏溶剂作用，而构成分子均匀分布的体系．129Xe在甲醇-丁醇，甲醇-癸醇中的化学位移与混合溶剂折射率的一种函数的关系为两条斜率很接近的直线，表明Xe在溶液中主要受范德华力作用．

The oscillations of P-H2NC6H4COOH-KBrO3- H2SO4 system are studied. The dual-frequency oscillations are found in this system. Furthermore, the influences of initial reaction conditions (concentrations of reactants and temperature) metal-ion catalysts and several additives on oscillating behaviors are concluded. These experimental phenomena suggested that the dual-frequency oscillations are controlled by two types of mechanism, one is bromide-ion controlling to the lower frequency oscillations, the other is non-brominde ion controlling to the higher ones, in which the substrate radicals play an important role. Moreover, these mechanisms are competing in the reaction system when the situation is fit for each one. Some interpretations about this are approached from the analysis of the composion of substrates and the viriation of potential during the reaction.

The effects of peptides, amino acids and organic bases as axial ligands on reaction activities in the electrocarboxylation of benzyl chloride with CO2 catalyzed by CoTPP are reported. Imidazole, peptide containing -SH and amino acid containing imidazyl can enhance the catalytic activity. As an axial ligand, imidazole is the best one, it can make the current efficency of electrocarboxylation catalyzed by CoTPP rising about 23%. The effects of different amount of imidazole on CoTPP's catalytic activities have been studied, and the cause of these effects have been explaind preliminarily.

We present here the first observation of cathodoluminescence (CL) images of Met. (Cu, Ag)-TCNQ anion radical salts organic thin films which were prepared in saturated TCNQ/CH3CN liquid-phase by self-growth. The experiments were carried out by means of Hitachi S-450 type scanning electron microscopy(SEM). Comparsion of CL images with secondary electron(SE) images of the same point on the organic thin film indicates that the shape of Met.(Cu, Ag)-TCNQ in CL images corresponds very well to that in the SE images. The results observed also shows that the CL intensity of CuTCNQ is stronger than that of AgTCNQ under the same experimental conditions. Based on the above results, a brief discussion about the preliminary mechanism of CL from Met.(Cu,Ag)-TCNQ has been given.

Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture tend to form denser ionic clusters, while the Br- ions distribute in the spaces between the Nam+Cln- clusters. The number of ions with No ≤3 increases in the mixing process between NaCl and NaBr melts. The internal energy data of NaCl, NaBr and NaCl-NaBr (1:1) melts estimated by the molecular dynamics are in agreement with the "experimental data" estimated by Born-Haber cycle. These internal energy data indicate that the mixing process between NaCl and NaBr melts is slightly endothermic. This is chiefly due to the increase of the short-range repulsion energy between Na+ ions and halide anions.

The behavior of the UPD of Sb(Ⅲ) at a platinum anode has been systematically studied using various electrochemical techniques such as potential sweep, potential step, and differential capacity in order to better understand the effects of the UPD of Sb (Ⅲ) on the electrocatalytic activity of the substrate.
Experiments show that the UPD of Sb(Ⅲ) can take place on the surface of poly crystalline platinum. The amount of the adsorbed antimony by UPD and the dissolved antimony by anodic oxidation depends upon the potential applied. At potential greater than Eeq, antimony adsorbed atoms axe formed. As the potential becomes more positive, the amounts of the adsorbed antimony atoms decrease and a complete oxidative stripping occurs at a potential greater than 0.90V.It has been found that eath antimony adsorbed atom occupies three sites of platinum.

Ni-WC composite coating was obtained by using composite electrodeposition technique. The behavior of Ni-WC composite coating used as cathode material for hydro gen evolution reaction (HER) in a medium of 0.1 mol .L-1H2SO4+0.5mol.L-1 Na2SO4 was inverstigated. The experimental results show that the catalytic activity of Ni-WC composite electrode for HER in weak acidic medium is appearently higher than that of the electrode plated with Ni and is increased with the increasing of WC content in the coating. As compared with Ni plated electrode, the increase in catalytic activity of the composite electrode for HER should be attributed to the dispersion of WC particles in the Ni deposit, since the mechanism of HER for the two kinds of electrodes is the same. Owing to the incorporation of WC particles in Ni deposit, the standard activation free enthalpy for HER is decreased, and the defects and dislocations in the crystal sturcture of the composite coating are increased. This is equivalent to the addition of catalysis accelerator WC in the catalyst Ni.