The reaction path of the reaction HCN + OH→ CN + H2O was traced with Fukui's theory of intrinsic reaction coordinate by using ab initio MO method (at UMP4/6-31G** level) with gradient technique. On this basis, the dynamics properties along the reaction path was investigated by reaction path Hamiltonian theory. The rate constants of this reaction at different temperatures were calculated by conventional and variational transition state theory with tunneling correction. The theoretically calculated rate constants are in od agreement with experimental results, this shows that the title reaction is an one step, direct reaction.

The surface adsorption and micelle formation of the mi xed systems of trimethyl[2-(10-undecenoyloxyl ethyl)]ammonium iodide and sodium 10-undecenoate have been investigated by tensiometry; The vesicle formation has been also demonstrated by TEM. It has shown that the mixed cationic-anionic surfactants containing the double bond in the end of hydrocarbon chains, as well as those containing saturated hydrocarbon chains, have a high surface activity and a high tendency to adsorb at the air/water surface and to form micelles in the solution; Moreover, quite stable vesicles from these systems can be also formed in the aqueous solution and ethanol/water solution. All of these may be attributed to the strongly electrostatic interaction between the cationic and anionic surfactants.

Solid-state NMR spectroscopy was employed to investigate the coordination state of P and Al, as well as their linkages in a series of newly synthesized alunilnophosphate molecular sieve AlPO4-5 with Al/P>1. Both 31P and 27Al NMR provides evidence that Al-O-Al linkages are present in the framework of these molecular sieves, which implies that the ordering arrangement of P and Al does not obey the well-known Loewenstein rule. Apart from the usually observed NMR signals, a broad peak at ca. δ=10 is present in the 27Al MAS spectra of the calcined and dehydrated AlPO4-5 molecular sieves. Due to its large second-order quadrupole shift, an isotropic chemical shift of ca. δ=38 was estimated. Hence, we attribute this signal to 4-coordinated aluminum: Al[nAl, (4-n)P )](n=1,2,3,4). Similarly, an additional broad signal at δ=-24 was observed in the corresponding 31P MAS spectra and is due to the P coordination state in which its second coordinated shell contains Al: P[nAl, (4-n)P]second shell (n=1,2,3,4).

The effect of 25 keV N+ ion beam radiation on the change of molecular structure of PhCOONa was studied. The dose curve was obtained from the analysis of the ultraviolet spectra. Based on the results of highly resolved FTIR spectra and high-sensitive ninhydrin reaction it was proved that in the implanted PhCOONa sample benzonitrile and α-amino acid could be produced by the N+ ion beam.

A new approach has been developed for predicting excess enthalpies of multicomponent mixtures. In this approach, the F-function-modified cubic equation of state-FRKS was used, and the binary interaction parameter function, instead of single value of binary interaction parameter, was applied to provide state-dependent L12 values for every point calculated. The results of the excess enthalpies calculated for twelve representative ternaries and their constituent binaries show that this simple method correlates accurately the binary excess enthalpies, and consequently, the improved prediction of ternary excess enthalpies are obtained without introducing any ternary parameter.

It was found that vitamin B12 could be strongly adsorpted on the anodized glassy carbon electrode to form a vitamin B12-modified glassy carbon electrode. The modified electrode is stable in a wide pH range. The electrochemical characteristics of the modified electrode were studied in details. In addition, it was found that the reduction of oxygen could be catalyzed by the modified electrode to form H2O2. An EC mechanism was suggested for the process, and the follow up chemical reaction might be the rate-determined step.

The SCC susceptibility of 1Cr18Ni9Ti austenitic stainless steel in 0.5 mol.L-1 HCl+0.5mol.L-1 NaCl solutions and the inhibiting effect of benzotriazole (BTA) for SCC and general corrosion were investigated by slow strain rate technique (SSRT), polarization measurements and electrochemical impedance spectroscopy. The results indicated that the inhibitive action of BTA can be attributed to its adsorption and inhibiting effects on the anodic reaction of metal dissolution due to the blocking of the active sites on metal surface.

The mechanism of ring closure process of negative photochromic indoline spiropyran is investigated by its UV-visible spectra. The quantum yields of light bleaching process of the colored form in different solvents and with different additives are measured. The results indicate that the oxygen and other triplet quenching agent such as triphcnyladrine have little effect on the decoloration process. The occurrence of the photodecoloration reaction of the system primarily via a singlet channel can be identified.

 A cluster of CBr4 composed of 108 molecules has been examined by molecular dynamics (MD) simulations to analyze the structural, energetic, and kinetic aspects of its phase change. The results showed that the cluster under es a change from its low temperature monoclinic phase to a new crystalline phase not yet observed in the bulk when heating, and the phase transition involves both translational and rotational changes.

The solid-state interaction between CuCl and NH4Y has been followed in situ by infrared and mass spectroscopy. Upon heat-treatment of the mixture of CuCl / NH4Y, the protons in the β cages and supercages of the zeolites can be equally replaced by Cu(Ⅰ) cations of CuCl. The degree of the exchange increases with increasing the reaction temperatures, but levels off at a temperature higher than 420 ℃. Compare the infrared results of CO adsorption on Cu(Ⅰ) of Cu(Ⅰ)Y prepared by solid-state reaction with those on Cu(Ⅰ) of Cu(Ⅱ)Y obtained by auto-reduction at a high temperature in vacuo, the characteristics of Cu(Ⅰ) species in both of the zeolites are similar. Based on the EPR results of Cu(Ⅱ)Y reduced in CO at different temperatures, one could conclude that the solid-state ion exchange between CuCl and NH4Y is an effective method for the preparation of Cu(Ⅰ)Y zeolites.

Using the ns pulse radolysis, we studied the characteristic absorption spectrum and kinetic decay of cytosine anion radical (Cyt-). Results showed that the characteristic absorption of Cyt- was located at λ=355±5 nm, and decayed following the first order kinetics with τ1/2=265 ns at pH=7.0. The decay became slower and τ1/2 rapidly rised with the increment of pH value, Cyt- protonated at C6 in acidic solution, and the characteristic absorption was located at λ=310±5 nm, and decayed following the second order kinetics: Cyt- protonated at N3 in aqueous solution of pH≥7, and the characteristic absorption was located at λ=295±5 nm, and decayed following the second order kinetics.

The thermodynamics of axial coordination reactions of Fe-phthalocyanine with various ligands of imidazoles in DMF solution has been studied. The axial coordination number(n)and equilibrium constants (βn) of the coordinating reaction were determined by spectral techniques. The steric and electrionic effects of the axial ligands were compared. The influence of temperature on the coordination reactions was discussed. The difference of axial coordinations of metallo-phthalocyanine and metallo-porphyrin with imidazoles was also analyzed.

The kinetics of the cure reaction for the system consisting of bisphenol-A diglycidyl ether, No.70 anhydride, Polyhexamethylene Carbonate Diol(PHMCD) and DMP-30 has been studied. By use of differential scanning calorimetry(DSC) under isothermal condition, the reaction is found to proceed first via autocatalytic mechanism up to a conversion of 0.3 and then become a first order reaction over a temperature range of 130~160 ℃. The kinetic parameters of the curing reaction have also been determined with both E1 = 63.74 kJ.mol-1, lnA1=13, lnA2 = -3for the autocatalytic mechanism and E =64.68 kJ•mol-1, lnA = 13.8 for the first order mechanism.

The intramolecular conformational exchange thermodynamics of cis-PtCl[1,1'bis(undecenylseleno)ferrocene](B11SeFcPt) in CDCl3 solution was studied by one dimensional proton NMR． The chemical equilibrium constants were obtained directly from the integration of the 1H NMR spectra and the enthalpy as a function of temperature for the conformational exchange of B11SeFcPt was calculated from the equilibrium constant.

Chemical instruments are widely used in modern analytical chemistry for chemical analysis. However, modern chemical instruments especially the hyphenated instruments generate huge amount of data in each measurement. Data compression techniques are required to reduce the data for storage and further analysis. In this paper, data compression techniques commonly applied to analytical chemistry are reviewed.