After widely screening, a kind of bacteria was obtained, which is easy to culture and has strong ability of reducing Au3+ to Au0. It was used to prepare the highly dispersive Au/a-Fe2O3catalyst by in situ reducing the Au3+ ions impregnated on α-Fe2O3 supporter to Au0 particles, with a mean size of 5 nm, under the condition of 28℃ and pH 4.5. The reductive degree ofAu3+ was up to 100%. This catalyst showed od catalytic property for the oxidation of carbon monoxide, the percent conversion of 1.5% CO, balanced with air was up to 100% under the condition of 2528℃and GHSV 500mL•h-1•g-1, and the percent conversion of 100% lasted for 75 h at 25 ℃.

The tunneling mechanism for long range electron transfer in azobenzene self-assembled mololayers on ld has been studied by electrochemical techniques. We have prepared for the first time a series of azobenzene-tethered alkanethiol monolayers on ld electrode surface with varied number of methylenes in the alkyl chain spacer (CH3CH2-4-?-N=N-?-C(O)NH (CH2)nSH/Au, n=2, 3, 4, 6). The apparent electron transfer rate constants kapp of azobenzcne to the underlying electrode are found to fall off exponentially with increasing the length of alkyl chain spacers. Theelectron tunneling constant βfor the electron transfer in the present system are estimated to be 1.35±0.20 per CH2 from the logarithmic kapp. versus n (number of methylenes in the alkyl chain spacer) plot.

By means of the X-ray single crystal diffraction method, the crystal structures of calcium 5-suifosalicylate trihydrate (C14H10O12S2Ca•3H2O, 1) and potassium 5-sulfosalicylate dihydrate (C7H4O6SK2•2H2O, 2) were determined. Compound 1 belongs to monoclinic system, space group is Pn, unit cell parameter a=5. 604(1) Å, b=18.560(4) Å, c=10.006(2) Å, β=102.19(3) ° ,V=1017.2(3) Å3, Z=2, dc=1.725g•cm-3, in the end R=0.0244. Compound 2 belongs to orthorhombic system, space group is Pbca, unit cell parameter a=25.841(5) Å, b=12.186(2) Å, c=7.739(2) Å.V=2437.0(9) Å 2; Z=8, dc=1.801g.cm-3, in the end R=0.0308. The powder second harmonic generation(SHG) efficiency of compound 1 is as 2.86 times as that of KH2PO4. The ultraviolet absorption edge of its centimeter sizes single crystal is about 375nm.

The cycloaddition reaction of singlet dichlorocarbene and formaldehyde has been studied by using ab initio method. The intermediate complex and transition state of this reaction have been optimized. The mechanism of the reaction has been discussed. It is found that in this reaction a complex is formed first from the reactants and then the complex isomerized to the product. The thermodynamic and kinetic properties of the reaction have been calculated with statistical thermodynamics and transition-state theory(TST) based on the ah initio level and the results have been discussed.

The intrinsic viscosity is determined for sodium alginate sample, a peak in the curve of reduced viscosity vs sodium alginate concentration is observed when diluted with a fixed low ionic strength solution, and the measurements are carried out in aqueous KCl solutions of various ionic strengths. On the basis of this study on sodium alginate over the ionic strength range from2×10-5 mol L-1 to 0.5 mol•L- 1, it can conclude that the contribution of electroviscous effect to the polyelectrolyte solution viscosity may be explained by the electrostatic persistence length.

The properties of potassium saponified 2-ethylhexyl phosphoric acid mono-2-ethylhexyl ester (HEHPEHE or P507) as well as the formation of microemulsions (water/(K,H )EHPEHE/n-heptane)have been investigated by means of Fourier Transform Infrared Spectroscopy(FT-IR).The stretching bands of P-O-H and the P-O-C shift with the saponification due to the interaction of HEHPEHE and the saponified resultant (KEHPEHE), named acid-salt system. The absorbance of P-O-H stretching vibration varies to lower frequencies while P-O-C stretching band shifts to higher wavenumbers with the increases of saponification. Furthermore, the P-O-C stretching band splitted into two distinct peaks after the saponification exceed 60%.Water/(K,H) EHPEHE/n-heptane microemulsions could be formed when the saponification was higher than 60% . The water solubility and the average diameter of droplets in microemulsion reach their maxima at the saponification of 75%.

 The influence of N2 and O2 on the facet appearance of diamond has been studied with hot filament chemical vapor deposition (HFCVD). It was f0und that adding minor amount of N2(V(N2)/V(CH4)<1%) and O2 (V(O2)/V(CH4)20%) to the source gas is favorable for the facet appearance of diamond (100) and (111) respectively. By the chemical control of textured growth of diamond (111) with adding O2, the FWHM of the rocking curve of X-ray (111) peak can be reduced to 6.2° The temperature window of substrate for the textured growth of diamond(100) or (111) was enlarged with the addition of N2 or O2.

A mathematical model for electrochemical impedance spectroscopy(EIS) of porous nickel electrode has been proposed based on the fact that the kinetics of nickel electrode reaction is mainly controled by the proton diffusion in solid state. Effects of some parameters such as double layer capacitance Cd1, diffusion coeffecient of proton D and powder size of active material To on the EIS of nickel electrode have been predicted according to this model. The effects of state of chargc(SOC) and mass transport in liquid phase on the EIS of porous nickel electrode hare also been discussed.

 The luminescence properties and energy transfer of some rare earth complexes were extensively studied by laser induced fluorescence technique at room temperature. The excitation spectra of central ion (Eu3+ ) was obtained. The excitation spectra from the triplet state and the singlet state of ligand (DBM ) were obtained. It was found that there exists a dip peak in the emission spectra of Eu(DBM )3.2H2O complex because the transition 5D3 -7F0 of the central ionEu3+ absorbs the emission of the ligand DBM (dibenzoylmethane).

In our previous article, we simulated the positions of Al atoms in zeolitic framework. After some Al atoms replace Si atoms, the charge compensatiug ions will be introduced. In zeolite faujasite these ions are composed of Na and Ca ions. The interaction between the ions and frame-work are mainly of the electrostatic character. In this paper we calculate the electrostatic potential distribution of the basic structural framework of faujasite. We also simulated the positions of Na+ in dehydrated Na-faujasite based on the changes of the electr0static potential distribution when the Na atoms are added.

In this paper, the preparation of sodium paratungstate Na10H2W12O42•27H2O(SPTB ) and its characterization by X-ray diffraction, Raman spectrum and chemical analysis have been studied. The thermal decomposition of SPTB has been also studied. The overall mechanism of decomposition involves seven separate stages. The first four stages are dehydration stages, which occur at about 331K, 353K, 403K and 588K respectively, and which correspond to the loss of10H2O, 9H2O, 5H2O and 4H2O respectively. The fifth stage, which occurs at about 691K， is a phase transformation of an intermediate. The sixth stage, which occurs at about 733K, is the formation of the mixture of Na2W2O7 and Na2W4O13.The first five stages are all reversible.

A new method is presented to estimate the binding affinity for a given enzyme-ligand complex of known three-dimensional structure. This method, SCORE, uses empirical scoring function to describe the free energy of the binding process, which mainly accounts for enzyme-ligand interaction desolvation, and deformation effect A diverse training set of 66 crystalline complexes was analyzed by regressional statistics to obtained the final model. The model satisfactorily reproduced the dissociation constants of the tranining set with a standard deviation of 0.86 log units. A major innovation of this method is the introduction of atomic binding score This makes it a valuable tool for structure-based quantitative structure-activity relationship studies.

For an irreversible consecutive charge-transfer reaction with an adsorbed intermediate species. its faradaic impedance usually displays a low frequency inductive are in the complex plane at the lower overpotentials. Moreover, the inductive are will transform into a capacitive one at the higher overpotentials, which implies a change of the rate-determining step for this reaction. On the contrary the faradaic relaxation at low frequency shows the capacitive behavior provided the rate of reaction is controlled by one step all along the reaction.

Photosensitization by composite sulfides and Ru(Ⅱ) complex for TiO2 nanoporous film was investigated with photoelectrochemical methods. The results showed that the conversion efficiency of light to electricity was greatly improved. This could be explained that in the case of this type of photosensitization, the back electron transfer from the TiO2 conduction band to the solution was refrained, thus the loss of electrons was avoided.

The formation kinetics of the self-assembled monolayer (SAM) of an azobenzenealkanethiol, denoted as AzoC2SH on surface was studied using electrochemical techniques, and the monolayers prepared at different assembly times and concentration were also investigated. A two-step adsorption kinetics has been confirmed: the fast adsorption process and the following long-term reorganization. The equilibrium constant(K)for the adsorption and the interaction factor between adsorbate-adsorbate molecules (δ) were evaluated based on the Frumkin isotherm and determined to be (3. 17±0. 13)× 106 mol•L(-1) and -0.34±0.04, respectively. The Gibbs free energy (G)of SAM was determined to be -(37. 07±0. 13)kJ•mol(-1).

A general method in considering the core electronic correlation energies has been proposed and introduced into the standard Gaussian-2 (G2)[7] theory by small post-Hartree-Fock calculations. In this paper an additional MP2(FC)/6-31G(d) calculation over the G2 procedures is employed and examined in modification in modification to the flaw of Frozen-Core (FC) approximation of G2 vai eq.:
ΔE(full)= E[MP2(full)/6-31G(d)]-E[MP2(FC)/6-31G(d)]
where the MP2(full)/6-31G(d) energy has been obtained in the molecular geometry optimizations. This energy, ΔE(full), is directly added into the total G2 energy of a molecule in facilitating the effect of core electronic correlations for each molecule in chemical reactions. It has been shown that the over-all average absolute deviation for the 125 reaction energies of the G2 test set (test set 1) is slightly reduced from 5.09 to 5.01 kJ, mol(-1) while for the 55 D0 values, which have been used for the derivation of the A coefficient of the empirical High-Level...更多-Correction (HLC), it is also reduced from 4.99 [for both G2 and G2(COMPLETE)[8]]to 4.77 kJ• mol(-1). In addition, larger errors (greater than ±8.4 kJ•mol(-1) for the D0 energies are improved, especially for the largest error of the D0 of SO2 This error is reduced from 21.3 to 15.4 kJ. mol(-1), in which the experimental geometry would further reduce it by 7.1kJ.mol(-1)[8]. Another improvement is the absolute value of the A coefficient in HLC being reduced from 4.81 for G2 to 4.34 milli-hartrees which is believed to be useful in isolating the relationship between the HLC and the FC approximation. Modifications to the original G2 from this work is denoted as G2(fu 1) and thus the G2 (fu 1) total energy for a molecule is
E[G2(fu 1)]= E[G2]+Δ E(full)h
with a new ΔE[HLC] =-0.19α- 4.34nβ milli-hartree.