The free radical of CICOCO has been investigated theoretically and experimentally Geometry、vibrational frequencies and dissociative energy barrier of the ground state of CICOCO were obtained by ab initio calculations. By 351 nm photolysis of (CICO)2, CICOCO's infrared emission at 1844 cm-1 was recorded by TRFTIR spectrometer.

By the use of ordering-tree and connectivity matrix, a new al rithm to code non-circle molecules, called connectivity matrix polynomial (CMP) al rithm, is developed. The al rithm can not only differentiate asymmetrical atoms. but also make the two-direction mapping between codes and non-circle molecular structures. That is, from the molecular structure, a unique code can be obtained, and from the unique code, the specific molecular structure can be derived

A more simple and general method to identify the Al atom positions in zeolite is given in this article. A program which is able to give all of the unequivalent Si-Al distribution under a Si/Al ratio in one of basic framework FAU has been established. A model structure unit have been selected for calculation of heat of formation fH. The calculation has been performed with PM3 method. The term SDR is defined for snm of the reciprocal of distance among Al atoms. The linear relation between ΔfH and SDR has been found.

 The reversible cell used in this work consists of the monovalent cation selective electrode and chloride selective electrode, namely
Cl--ISE|RbCl(m), H_2O(1- x)- DMF(x)| M+ - ISE
The standard electromotive forces of the above cells have been measured at seven temperatures ranging from 283.15 to 318.15 K, and standard free energies of transfer Gt of RbCl from H2O to H2O-DMF mixed solvents, mean ionic activity coefficients of RbCl in mixed solvents and its medium effects have been calculatcd. The behavior of Δ?Gt and of RbCl with mole fractions x of DMF in the mixed solvents have been discussed.

 The effects of experimental conditions such as the temperature of electrolyte, the current density and the cathode voltage on the structure, morphology, and chemical composition of calcium phosphate electrode position coatings were studied on Ti6Al4V alloy. The X-ray diffraction(XRD), scanning electron microscopy(SEM), Fourier transform infrared(FTIR) spectroscopy and inductively coupled plasma atomic emission spectroscopy(ICP/AES) were used to investigate the surface properties of electrodeposited coatings. The alkaline solution treatment was proposed to convert the electrodeposited calcium phosphate ceramic coatings to be a pure hydroxyapatite microcrystal which has uniform and porous structure.

 The electrochemical reduction of nitrobenzene on the Cu/C-Nafion composite electrode was investigated. The reduction product was only aniline. The high selectivity was related to the weak acid medium at the electrode/Nafion interface and the slow diffusion of intermediates in the menbrane. The electrochemical process was controlled by the diffusion of some species, the current efficiency for aniline decreased with the current density and was dependent upon the dissolution of nitrobenzene in the membrane.

The gravity drainage of foam leads to the deformation of liquid film that results in the surface tension gradients and the heterogencity of film thicknesses. The deformation of liquid films causes the rupture of films. However, the deformation of liquid films produced from surface active agents solution can be spontaneously restored by the "Maran ni effect". This ability of restoration is connected with the surface rheology. The aim of this paper is to investigate the surface rheology of foaming agent C12E8 by the (lamped longitudinal waves method and explains the restoration mechanism of surface tension gradient due to the stretched surface. It is shown that the surface of foammg agent C12E8 is viscoclastic and that the surface dilational modulus depends on the frequency of the perturbation. The increase of dilational modulus with concentrations at lower concentration is caused by the surface adsorption of molecules C12E8, while the decrease at higher concentration is caused by bluk to surface diffusion exchange.

Solid HCOONa sample was implanted by ions such as N+、H+、Ar+、with the same energy. The induced damage was detected by EPR and infrared (IR) spectra. It showed that the-CH2- group and COO- radical ion could be produced in implanted HCOONa sample with N+、H+、Ar、ions. By using the analysis of the highly sensitive ninhydrin reaction. It was proved that NH2 group could be produced by N+ ion beam.

The relationship bettween the existing form and inhibiting behavior of dolecylamme(DDA) On amorphous alloy has been studied by electrochemical measurement, physical test and scanning tunneling microscopy. The experiment shows that there is different relationship between the inhibition concentration and inhibition percentage in different concentration scale. In wDDA=10-6~10-4 concentration range, the inhibition percentage increased strongly with the inhibitor concentration but the increase tendency of inhibition percentage became gently in 10-4~10-3 concentration scale. The adsorption isotherm formula fitting result shows that a typicd mono-molecular layer of DDA was adsorbed on amorphous alloy during 10-6~10-4concentra-tion scale, without any effect from the neighbor inhibitor molecule, but in 10-4~10-3 range the force between the nearing neighbor inhibitor molecule decided the adsorption form. The result from STM and conductivity test indicats that the micelle had formed when the concentration approached WDDA=2.3 X 10-5, the protection effect DDA was prevented because of the forming of micelle.

The mixed phosphine thiolato palladium complex Pd(Hmp)_2(PBu_3n)_2 (1) has the Pd(Ⅱ) in a square planar (environment with Pd-S and Pd-P being 2.338(1) Å and 2.336(1) Å, respectively. It was obtained from the reaction of PbCl_2 with phosphine in the presence of an excess of o-mercaptophenol. In excess of phosphine, the product obtained will be the dinuclear complexPd_2 (Hmp )_2 (PBu_3n )_2Cl_2 (2). The mechanism of formation of (1) and (2) and the quantum chemical calculations on a simplified model of (1) are also discussed.

This paper presents the spectroscopic features of the aggregation of meso-tetrakis(p-sulfonatophenyl)porphine(TPPS4)induced by cetyltrimethylammoniumbromide(CTMAB)．Spectra studied involve absorption, fluorescence and Resonance light-scattering. The results show that J-type aggregates of TPPS4 can be produced with two TPPS4 molecules being stacked in the structure of staggering card-deck when the concentration of CTMAB is lower than 1.0×10-5mol•L-1．The J-type aggregates of TPPS4 still exist with a hypsochromic Soret band when the concentration of CTMAB is in the range 1.0×10-5~1.0×10-4mol•L-1．The J-type aggregates, however. disappear with the appearance of the D2h absorption features of free base porphyrin if the concentration of CTMAB is higher than 1.0×10-4mol•L-1Compared with the spectroscopic features of the free base porphyrin in water medium, the Soret band of the free base porphyrin in CTMAB medimn is red-shifted.

The catalytic performance of Ni/α-Al2O3 catalysts with different nickel content was investigated for the partial oxidation of methane to syngas in O2 at atmospheric pressure and very high space velecity of 5×105h-1. Optimal CH4 conversion of 91%, CO and H2 selectivity of 94%and 96%, respectively were obtained over 8%(mass fraction) N1 catalyst at 800 ℃, XRD (X-ray Diffraction) analysis indicated that oxidic nickel is the main surface species on Ni/α-Al2O3 catalyst calcinated at 800℃ under atmosphere. TPR (Temperature Programmed Reduction) suggested a bimodel nature of oxidic nickel that are "fixed" to the support. The "free" oxidie nickel, which is responsible for the serious carbon deposition on catalyst, appeared as the nickel content was increased up to 12%. Promoter effects of lanthanide oxide (CeO2) were also investigated. The results showed that addition of CeO2 was beneficial to CH4 conversion and CO selectivity. An excellant conversion (96.5%) and CO selection (96%) were achieved on NiCe(1%Ce)/α-Al2O3 at 800 ℃ with a space velecity of 5×105h-1. Furthmore, CeO2 significantly improved the stability of nickel under critical reaction conditions. No carbon deposition was found over NiCe(1%Ce)/α-Al2O3 after nine hours at 900℃. The promoting mechanism of CeO2 was discussed on the basis of XPS, TPR and XRD results.

The hydrogen storage alloys were treated by two kinds of surface cl1emical treatments to improve the activation property of MH electrodes and 1C charge/discharge characteristics of Ni/MH batteries. The first was the alloys were immersed in 6 mol•L-1 KOH solution at 80℃ for 8h, the second was the alloys were immersed in 6 mol•L-1 KOH solution containing 0.04 mol•L-1 KBH4 at 80 ℃ for 8h. The effects of chemical treatments on performances of MH electrodes were evaluated by discharge capacity, polarization and electrochemical impedance. Electron probe analyses for the surface composition of the alloy indicated that a Ni-rich surface layer with high electrochemical activity was formed on the alloy surface by preferential dissolution of Al.Ni/MH batteries employing treated alloys as negative electrode material have long cyclic life at 1Cand higher capacity over 1.2V.

Vapor pressure and surface tension of the aqueous solution of sodium dodecyl sulfate(SDS)/polyethylene oxide(PEO) were measured at 298.15, 308.15 and 318.15K respectively, the concentration of PEO was 0.5%, and the concentration of SDS (mSDS ) was up to 80 mmol•kg-1 The activity coefficient of water at different temperatures was calculated. The effect of intermolecular interactions on the vapour pressure was discussed. From vapor pressure and surface tension data, the critical aggregate concentration (CAC) and polymer saturation point (PSP) were obtained.

We have used an ab initio self-consistent field(SCF) molecular orbital approach to investigate the equilibrium geometry and relative stability of C4S4m- (m=0,1,2,3,4). We found that the geometry of anions studied from m=0 to m=4 changes from non-aromatic structure to aromatic structure and finally anti-aromatic structure and that the relative stability decreases in the order of: C4S4- > C4S42- > C4S4 > C4S43- > C4S44-.

Full optimizations of geometry and single point calculations at HF/6-31G* and MP2/6-31G* HF/6-31G* levels respectively have been performed for seven hydrazinotetrazoles. The result shows that the tetrazole ring is practically planar and the hydrazino groups are not co-planar with the ring. There are no parallel relations between bond length and overlap population. N1 and N4 atoms on the ring are more negatively charged and are readily protonated. 1H-forms of hydrazinotetrazole and neutral molecules have smaller HOMO-LUMO energy gaps than 2H-forms and anions respectively. The IR spectroscopy and thermodynamic properties have been calculated.

Nitrogen atom and molecule ions were generated in gas discharge near the surface of water. Effects of the ions on water were studied. The results showed that water exhibits remarkable UV absorption after the ions' impact, and has positive reaction with ninhydrin, which indicates that amine products are formed, and the observation of 1H-NMR spectrum further proves the existance of these products. The pH value of water lowred after discharge, and chemical analysis demonstrated NO3- produced in the sample solution, i. e. HNO3is another kind of substance formed in the reaction of ions with water as well. All the results give evidence of the chemical syntheses of low energy nitrogen ions with liquid water. And these synthesis effects may play a role in the chemical evolution of life.