Poly(TMPD)/MoO3 was constructed via a cooperative formation route from TMPD and molybdate ammonium at acidified conditions. XRD data showed a layered structure along c axis. IR and Raman spectra confirmed that TMPD had been polymerized and intercalated into MoO3 layers. TGA curve gave the composition of [poly(TMPD)]0.23MoO3(H2O)0.31.Meanwhile,it was found that MoO3 accelerated the polymerization process of TMPD by entrapping the polymer and disturbing the balance between monomer and polymer with deposition of Poly(TMPD)/MoO3.According to this mechanism, a design for constructing layered polymer/MoO3 was proposed and a scheme was drawn also.

The mechanisms of the CH2＋ O2→ H2O＋ CO and CH2＋ O2→ H2＋ CO2 reactions have been studied by performing ab initio CAS(8,8)/6-31G(d,p) calculations, and five intermediates(IMn) and eight transitions(TSn) have been located along the reaction paths. The predicted path for the CH2＋ O2→ H2O＋ CO is: CH2＋ O2→ TS1→ IM1→ TS2→ IM2→ TS3→ IM3→ TS4→ IM4a→ TS5→ H2O＋ CO. For the CH2＋ O2→ H2＋ CO2 reaction, there are two paths: (i) CH2＋ O2→ TS1→ IM1→ TS2→ IM2→ TS3→ IM3→ TS6→ H2＋ CO2 and (ii) CH2＋ O2→ TS1→ IM1→ TS2→ IM2→ TS3→ IM3→ TS4→ IM4a→ TS7→ IM4b→ TS8→ H2＋ CO2, with the latter path more favorable energetically.

The interactions of Ca2＋ , La3＋ and Eu3＋ with NaDC were investigated by FTIR spectroscopy, element analysis and ICP analysis separately. The following conclusions have been deduced: (1) The structure and composition of resultants vary with the concentration and initial molar ratio of CaCl2 and NaDC. The resultant can be simple Ca(DC)2 complex with the composition of Ca(DC)2• 3H2O or complicated Ca(DC)2- NaDC complex with gel character and macromolecular network structure.(2) The structure and compositon of resultants obtained by reaction of LnCl3 and NaDC with various concentration and initial molar ratio are the same with one another. The resultants are all simple Ln(DC)3 complexes with the composition of Ln(DC)3• 6H2O.(3)Ideal models of the interaction of Ca2＋ and Ln3＋ with NaDC in vitro. have been suggested. The ability of Ln3＋ destroying NaDC micelle is stronger than that of Ca2＋ .

The space groups of nine lanthanum structures have been revised by solving the structures from the structure factors that are calculated from the lower-symmetry structures: [Nd(DMSO)5(H2O)3]Cl3• 3H2O (P1 to P1), Er(ClO4)3• 6(CH3)2NC(O)N(CH3)2 (P1 to R3), Nd(O3SCF3)3• 3DMF• 6H2O (P1 to R3m) ,[Na•NCCH3][Nd{S2CN(CH2CH3)2}4] (P1 to C2/c), [(CH3)2NCS2]3La•2DMSO (Cc to C2/c), Yb(C9H7)2•2THF (Cc to C 2/c), [(C6H5)3Ge]2Yb•4THF (P21 to P21/n), [CuLaSm(C4O4)4(H2O)16]•2H2O (P21 to P21/c) and TlPr (C36H44N4)2 (Pna21 to Pnma). For the last two examples, the description of the structures is affected owing to the change from non-centrosymmetric to centrosymmetric.

In this paper, semiempircal quantum chemistry calculations of geometrical structures, and energy level distributions of a series of substituted benzonitriles and their corresponding oli mers are presented. Geometrical calculations of benzonitril and substituted oli benzonitriles are performed by using the AM1 method combined with molecular mechanical conformational analysis. The calculations of electronic properties are carried out by using ZINDO/S-CI method. The substituents studied possess a large range of δ-π electron-donor-acceptor capability, including methoxy, methyl, hydroxy, amino, flurine and nitro groups, located at para, meta and ortho-position in benzenoid ring. Theoretical calculations show that when different groups are substituted in different positions of the benzenoid ring, the oli mers show different geometrical characteristics and exhibit regular electronic variations.

The active particles movements in hydrogen, oxygen and nitrogen DC glow discharge plasma have been simulated and analyzed by applying the electromagnetic theories and Monte Carlo simulation techniques. The energy and spatial density distribution graphs have been obtained. By comparison with the active energy range of ions, the results showed that in hydrogen and oxygen plasma there are sufficient active ions to participate in the physical and chemical reactions with the monomer molecules, which resulted in high deposition speed; in nitrogen plasma there are very few ions with sufficient active energy, which resulted in low deposition speed.

The corrosion of Ni in HCl(aq) solution can be inhibited in three typical surfactant systems. The order of the inhibition efficiency and the corrosive active energy is CTAB > Triton X-100 > SDS. The cosurfactant butanol can be used as inhibiting adjuster, and can control and change the corrosive rate of Ni in HCl(aq)solution. The order of the corrosive rate in different medium is HCl(aq) > surfactant＋ butanol＋ HCl (aq) > surfactant＋ HCl(aq) > surfactant＋ butanol(aq) >surfactant(aq).

The adsorption and oxidation of formic acid in a sulfuric acid medium on a platinum electrode were investigated using the time-resolved electrochemical quartz crystal microbalance(Time-resolved EQCM). A programmed potential step procedure was used to overcome the self- poisoning involved in the oxidation of formic acid. The results demonstrated that the reactive oxidation of formic acid produced COOHad as the first electron transfer process at the initial stage. It was a fast process corresponding to an oxidation current peak on the chronoamperometric plot. At the second stage, further oxidation of COOHad corresponded to a steady current and unchanged mass, which was a slow process. Based on the steady current of the further oxidation of COOHad at different adsorption potentials, the reaction rate constants and the transfer coefficient were obtained.

Potential energy curves of BH(1Σ ) and AlH(1Σ ) molecules in their ground electronic states were calculated at RQCISD(T), UQCISD(T), RCCSD(T), UCCSD(T) and CASSCF (with four active electrons in five active orbitals) theoretical levels. Basis sets examined were 6-311＋ G(3df,2p),G3 large ,aug-cc-pVDZ and aug-cc-pVTZ and the bond lengths tested were up to 1.0 nm. Potential energy curves of BF(1Σ ) and AlF(1Σ ) were also examined at MP4/aug-cc-pVDZ level. It was shown that the MPn (n=2－ 4) curves for BH, AlH and BF were seriously in error. In accordance with CASSCF wavefunctions, the single Hartree-Fock reference state was insufficient to describe the electronic structure of those molecules. In this case, the Hartree-Fock energy gaps between the LUMO and HOMO orbitals for these molecules were decreased when the bond distances were increased. By examination of the molecular orbital integrals, it was found that the interaction (integral values) between HOMO and LUMO orbitals increased greatly. As in the case of second-order MP perturbation calculations, the "stronger interaction" and the "smaller energy gap" resulted in too large correlation energy corrections and therefore led to serious errors in the total electronic energy. This predicted clearly that the MPn extrapolation technique in the widely used G1,G2,G3 and CBS series accurate model chemistry was not reliable in general if the molecule is not at its equilibrium geometry, as what in the study of chemical reaction paths. However, QCISD(T) calculations reflected approximately the correct potential energy curves and more reliable dissociation limits. The maximum error,40.6 kJ• mol－ 1,of dissociation energy at the bond length of 1.0 nm was found in AlH molecule by the G2 basis sets 6-311＋ G(3df,2p).The CCSD(T) was also found less reliable than the QCISD(T) method in describing the dissociation energies. The same error was 101.9 kJ• mol－ 1.All of the results in this work suggested the non-extrapolation G2(QCI) be more reliable a method in the energy calculations of non-equilibrium structure of molecules and be more valuable in further developments and modifications to the methods of accurate model chemistry.

 A super-saturated solution of Fe-50Cu nanocrystalline coating was prepared using magnetron sputtering， and thermogravimetric analysis was performed at 800℃ in air both for the coating and as-cast Fe-50Cu alloy， in order to study the effect of grain size changes on the oxidation behavior of the two-phase alloys. The results showed that a complex external scale containing the oxides of iron and copper and their double oxides had been formed in the as-cast alloy， combined with an internal oxidation of iron. However， an exclusive external oxidation of iron took place for the coating after a short time， while an internal oxidation of iron was present again in the matrix once the coating degraded completely. The transition mechanism of the above oxidation modes was attributed to an enlarged solubility of iron in copper provided by the grain size reduction in the coating， and also to the presence of high density of grain boundaries both in the coating and in the oxide layer， which could act as short-circuit diffusion paths and therefore resulted in the changes of the microstructure of the initial oxide scale. 

In this paper Pharmacophore Models of the interaction of four varieties of ALS inhibitors by distance comparison (DISCO) method with unknown three-dimensional structure of the receptor are reported. The Model not only conforms to our research requirement, but also helps to find a lot of unexpected biological information, which provides a theoretical guidance for the further design of new and more active ALS inhibitory herbicides and the active cavity simulation of its receptors.

The tunneling ionization of methyl acetate in the laser intensity range of 4.8× 1013 W• cm－2 to 1.3×1014 W•cm－2 was studied. The modified Keldysh parameter was calculated by the ab initio method. The tunneling probability was calculated by the WKB method. When the laser intensity was larger than 1014 W• cm－ 2,methyl acetate mainly took tunneling ionization mechanism. When the laser intensity was lower than 1014 W•cm－2 multiphoton ionization occurred.

The microemulsion system of HA(2-ethylhexylphosphonic acid mono 2-ethylhexyl ester) / kerosene not containing cosurfactant has been investigated. The physico-chemical properties, such as phase behaviour, conductivity etc. of microemulsion formed by HA-kerosene saponified by different concentrations of sodium hydroxide have been measured . The results show that the properties are different from the microemulsion system containing cosurfactant. The structure of the microemulsion has been discussed. Furthermore, the effect of H2O、 NaCl、 NH4Cl on the properties of microemulsion have also been studied.

Single layer LSM＋ YSZ and double layers LSM/LSM＋ YSZ composite electrodes with varying YSZ content in the LSM＋ YSZ layer have been prepared. The electrochemical properties and microstructures of the electrodes were investigated and compared. The electrochemical performance of the single layer LSM＋YSZ electrodes was improved when a certain amount of YSZ was added due to the increase of the three phase boundaries (TPB) by the addition of YSZ, while excessive YSZ addition (60％ ) caused a decrease in performance, because the in-phase resistance of the electrode increased so high, leading to a reduced effective electrode area. The problem was eliminated by a double-layer LSM/LSM＋ YSZ composite electrode, in which a pure LSM layer functioned as a current collector and reduced the in-phase resistance.As a result, both large TPB area and low ohmic resistance were assured in this kind structure. At 1223 K, the double-layer composite electrode with 50 wt.％ YSZ has the lowest polarization resistance of 0.3Ω•cm2.

The photoionization and photodissociative ionization processes of azoxybenzene (C12H10N2O,AOB) have been studied using the photoionization mass spectrometry with vacuum ultraviolet synchrotron radiation (SR) as the light source. The ionization potential (IP) of this molecule and four appearance potentials (AP) of the important ionic fragments from the SR photodissociative ionization of AOB have been measured. On the basis of the IP(C12H10N2O) and AP() measured in this experiment, the dissociative energy D0(-N2OC6H5) has been evaluated. Based on the results of the mass spectroscopy of AOB, the possible channels of photodissociative ionization of AOB have been analyzed.

Six kinds of pyrophosphate were synthesized. The investigation on ion exchange properties showed that zireonyl molybopyrophosphate exhibited large exchange capacity and high distribution coefficient for cesium in the medium of 3 mol• L－ 1 HNO3.Preliminary study of its properties indicated that this material is a bifunctional inorganic ion exchanger with od thermal and chemical stabilities. ZMPP might be suitable for removing cesium directly from strong acidic HLLW.

A ld nanorods sol has been prepared by electrolysis of ld with rodlike micelles as the shape-inducing templates. There is evidence that, instead of at the interfacial region of the cathodic surface during electrolysis, the formation of ld nanorods occured in the bulk electrolyzed solution during storage after the electrolysis. The total concentration of nanoparticles in the resulted sol was found to be dependent on the surface state of the Pt cathode, as well as the ultrasonication treatment during elelctrolysis.