The unique two dimensional chiral “seahorse”-like fractal aggregates of pure tetra-cyanoquinodimethane (TCNQ) and PANI TCNQ complex thin films, deposited by vacuum evaporation, were observed and reported. The influence of some experimental factors, such as electrostatic field, substrates and deposition rate, on the fractal pattern formation was discussed in detail. It was found that the electrostatic effects, induced by charged particles, do not play a crucial role in the pattern growth process. We suggest that the key to the formation of the patterns lies in the special molecular structure and the unique process of the crystal growth of TCNQ thin films, and a new growth model was proposed.

Two benzimidazole-containing Schiff bases 2 (2′-hydroxybenzylidene)-aminobenzimi-dazole (HBA) and 2-(2′-hydroxynaphthylidene)-aminobenzimidazole (HNA),which have no substituted alkyl chains, have been found to form stable monolayers at the air/water interface in the presence of Ag(I) ion in the subphase. It has been found from UV-vis spectra and XPS measurements that the complex formation between the Schiff bases with Ag(I) ion induced the monolayer formation.

Hexadecane was solubilized in the oil layer, while divinyl glycol (DVG), comonomer solubilized in the amphiphile layer in the NaOL/H2O lamellar liquid crystal system. Copolymerization took place in the amphiphile layer of LLC phase and a copolymer with LLC structure and surface activity was obtained at 72℃.

The structure of Triton X-100/n-C10H21OH/H2O lamellar liquid crystal system was determined by small angle X ray diffraction and 2H NMR. The lubrication properties of the lamellar liquid crystal with different composition were investigated under the high speed ring block wear tester. The results showed that the order parameter of lamellar liquid crystal decreased with increasing of water content, and increased with Triton X-100 content. The lubrication of the lamellar liquid crystal decreased with increasing of water content and increased with Triton X 100 content.

The active site of Met-enkephalin was studied by calculation of electrostatic potential, using AM1 semi empirical quantum chemistry methed. The results of calculation show that the lowest value of electrostatic potential is near to the position of Tyr amino N and the lowest atomic charge derived from electrostatic potential is also located on that N atom. There are less quantity of charge on phenyl of Tyr. It means that this is a hydrophobic group. These sites interact with receptor by electrostatic and hydrophobic interactions. The results of calculation also show that it is a better and more effective method to study the active site of drugs by electrostatic potential and atomic charges derived from molecular electrostatic potential.

Solid phosphates Li3PO4,BiPO4 and Li3PO4•BiPO4 prepared by precipitation were used as the surface materials. Their surface composition, structure and reaction behavior have been investigated by the techniques of XRD,IR,TPD and laser stimulated surface reaction (LSSR).In solid phosphates, there are surfaces Lewis base sites P=O and Lewis acid sites Mn+. Two types of methanol adsorption species have been found, the molecular type consists of the adsorption of the H of C-H bond on the Lewis base site P=O and the dissociative type that of O and H of O-H bond on the Lewis acid site Mn+ and Lewis base site P=O separately. Because of the interaction of Li+ and Bi3+,the introduction of Li3PO4 into BiPO4 can promote the molecular type adsorption and reduce the dissociative type adsorption. On the selective excitation of the surface P=O bond by 1077cm-1 laser photons, the activated terminal oxygen reacts with the adsorbed H of C-H bond forming CH2OH and P-OH. The former species then transfers to the Lewis acid site Mn+ and ethanediol is produced by the coupling reaction. The surface hydroxyl P-OH reacts with each other to form H2O and the surface oxygen defect. The Lewis acid sites Mn+ on the surface of solid materials can chemisorb gaseous molecular oxygen continuously and transform it into O2-to compensate the consumed surface lattice oxygen. Under atmospheric pressure and at the tempurature of 120℃,the methanol conversion of 16% and ethanediol selectivity of 97.7% can be obtained by using 1077 cm-1 laser exciting the surface P=O bond on Li3PO4•BiPO4 for 1000 illuminating times. Increase of temperature has the effects of compensating the energy density of laser photon and enhancing the desorption of reaction products. But it also causes the formation of dimethyl ether by thermal catalytic reaction while the temperature is over 120℃.

Theoretical studies on a series of complexes M(bpy)32+ (M=Fe, Ru, Os) are carried out with DFT method at B3LYP/LanL2DZ level .The electronic structure and related chemical properties of complexes M(bpy)32+,in particular, the regularities of the centre atomic effects on coordination bond lengths, spectroscopical properties, atomic net charge populations and the chemical stabilities of M(bpy)32+,have been investigated. The results obtained may be useful as references for the synthesis of the complexes, the mechanism analysis on photochemistry, electrochemistry and catalysis chemistry of the complexes, etc.

The catalytic active phase (CAP) of a novel liquid catalyst for isobutane alkylation with butenes was investigated, the composition of the CAP was analysized. The components of the catalytic active phase were separated and examined by the methods of FTIR,UV and NMR etc.. On the basis of these results, a reaction mechanism based on the formation of protonated heteropolyacid as an intial stage in the isobutane alkylation with butenes was postulated, which is in agreement with the experimental results.

Non-equilibrium kinetics of cluster formation has been simulated based on “hemisphere model”of laser plasma expansion. In this article, in addition to the variation of concentration and temperature caused by expansion and radiation, reactivities of different structures and structural conversions among the cluster isomers were also considered. Dissociation of the clusters in the laser plasma and productions of the cluster ions have also been included in the simulation at the first time. The simulated size distribution of carbon clusters is in od consistency with the typical mass spectrum of carbon cluster ions produced by laser ablation.

Pyramidal boranes B5H10X(X=Be-, C+, B, BeH, BH+, CH2+, B2-, C-, N, O+, BH-, CH, NH+and OH2+)have been optimized using ab initio molecular orbital method. The results show that relative space positions of terminal hydrogen(Ht)and bridge hydrogen (Hb) were controlled by the degree of orbital diffusion associated with the cap(X) and B5 ring atoms, and the size of B5 ring. In addition, space position of Hb was limited by Ht.The calculated results also show that Br-Ht bonds bent towards the cap(X) and B-Hb-B away from it. All calculations for optimized configuations and total energies of B5H10X were carried out at MP2/6 31G,HF/D95V and MP2/D95V level.

Stable monolayer of polyaniline doped with camphor sulfonic acid at the air water interface has been obtained and has been successfully deposited by Langmuir-Blodgett technique onto CaF2 substrate. IR and UV-Vis-NIR spectra show that the doped molecules dedoped partially from the PANI backbone during the monolayer compression or deposition. Gas sensing measurement indicates that the doped polyaniline LB film was sensitive to ethanol vapor at room temperature.

In the present work, we prepared two kinds of quantum-sized wurtzite ZnO particles whose average sizes were about 3 nm and 5 nm, respectively. The particles prepared were characterized by UV-Vis absorption spectra, IR spectra, XRD, TGA, DTA, transmission electron microscopy (TEM), surface photovoltage spectra (SPS) and electrical field induced surface photovoltage spectra (EFISPS) etc.. IR study showed that acetic acid molecules coordinated to the surface of ZnO in two modes, one is of the bridging type, and the other of the unidentate type. The latter is weaker. It was indicated by EFISPS that the two kinds of particles have very different surface properties because of their different sizes and preparation processes. We found that basic zinc acetate structure exists on the surface of 3 nm particles. While for 5 nm particles prepared by aging the 3 nm particles, that surface structure disappeared, but the particles were doped with lithium ions in the aging process. The above phenomena were explained by considering the hydrolytic chemistry of zinc acetate.

A systematic comparative study of theoretical geometry optimization on all of the first and second row gas phase inorganic molecules collected in the 77th ed. CRC Handbook of Chemistry and Physics was carried out. The routinely examined theoretical levels for all of the molecules were the analytical gradient MP2(full),B3LYP and B3PW91 with 6-31G(d), 6-31G(d,p), 6-311G(d,p) and 6-311G(2d,p) basis sets. Additional examined theoretical levels for the diatomic, tri-atomic and most of the poly atomic species were QCISD(T)/6-31G(d,p) and QCISD(T)/6-311G(d,p) numerical optimizations. For the diatomic hydrides, extra numerical QCISD(T)/6-31G(d) and analytical QCISD(full)/6-311G(d,p) optimizations were included. For the poly atomic species, the computationally less expensive BPW91 with three basis sets were also examined. The overall performances of the theoretical methods and the basis sets were analyzed in means of the average deviations (AD) and the average absolute deviations (AAD). It was shown that all of the theoretical methods reproduced the bond angles reasonably well. For the bond lengths at the same basis sets, B3PW91 performed the best, MP2 the next and then B3LYP. 6-311G(d,p) basis sets greatly improved the QCISD(T) results from those of 6-31G(d,p). In all of the theoretical methods examined, BPW91 resulted in the largest AAD errors. The AAD values (in pm) for all of the bond lengths in this study were summarized in Table 7 of the text,e.g.,1.50 for B3PW91/6-311G(2d,p), 1.73 for B3LYP/6-311G(2d,p), 1.75 for MP2(full)/6-311G(2d,p), 1.82 for B3PW91/6 311G(d,p),1.82 for QCISD(T,FC)/6 311G(d,p),1.84 for B3PW91/6 31G(d),1.87 for MP2(full)/6 311G(d,p),2.09 for MP2(full)/6 31G(d,p),2.11 for B3LYP/6 311G(d,p),2.12 for B3LYP/6-31G(d), 2.14 for QCISD(T,FC)/6-31G(d,p), 2.88 for BPW91/6-311G(2d,p), 3.33 for BPW91/6-31G(d) and 3.42 for BPW91/6-311G(d,p), with the number of bond length samples of 248, 248, 246, 248, 187, 248, 246, 246, 248, 248, 187, 151, 151 and 151,respectively.

Binary systems of polyalcohols have potential use for heat storage. The experimental phase diagram of binary system neopentyl glycol-tris(hydroxymethyl)aminomethane(NPG-TAM) has been established from room temperature to the liquidation temperature by three techniques: differential scanning calorimetric(DSC) method, X ray diffraction and IR spectra at various temperatures. The phase diagram is characteristic of two eutectoid invariants and one peritectic invariant. The miscibility of this system is discussed on the basis of intermolecular interactions in ordered low temperature phase and orientationally disordered high-temperature phase.

Yellow 12-molybdenum phosphoric acid-dextran solution was prepared by stirring 1g 12-molybdenum phosphoric acid powder in a 10% dextran solution at 25℃and pH=2.The solid solution was obtained by casting the yellow solutioin on glass plate and drying thereon in dark place. The spectral properties of the yellow inclusion solution and solid solution were studied by DSC,ESR,XPS,IR,UV Vis and XRD. It was concluded that the inclusion compound of 12 molybdenum phosphoric acid with dextran was formed in form of both solution and solid solution.

Study on quinoline biodegradation kinetics by pure cultures of B. P. sp. . kinetics constants of quinoline degradation were obtained. The effects of other substrates, for example, phenol, pyridine, nitrite, nitrate, ammonia and glucose ,on the quinoline biotransformation by B. P. sp. were investigated. The effects of phenol and pyridine are inhibitive. Those of nitrate and glucose are enhanced.

The adsorption isotherm of water on ettringite was determined by an automatic microelectronic thermobalance. The adsorptive behavior of water on ettringite was analyzed by the experimental results. A modified Langmuir model of adsorption was used and the isotherm equation was derived. A characteristic equation for adsorption of water on ettringite was obtained by simulation with experimental data. Each adsorption isotherm at temperature 10-40 ℃could be derived conveniently from the characteristic equation.