Theoretical Study on the Long-lived Complexes for the Na＋I2 Collision System

For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail.     

The Isoelectric Point and the Points of Zero Charge of Fe-Al-Mg Hydrotalcite-like Compounds

The relation of the isoelectric point (IEP) and the point of zero net charge (PZNC) of the hydrotalcite-like compounds was discussed. It was found that the IEP does not equal to the PZNC and the IEP is higher than the PZNC. The structural positive charges existing in the HTlc,which cause the difference between the IEP and the PZNC. The effects of the structural positive charges of the HTlc on its IEP and PZNC are the same as the specific adsorption of metal cations.     

FORWARD-BACKWARD STOCHASTIC DIFFERENTIAL EQUATIONS WITH STOPPING TIME

The existence and uniqueness results of fully coupled forward-backward stochastic differential equations with stopping time (unbounded) is obtained. One kind of comparison theorem for this kind of equations is also proved.     

HIGH ACCURACY FINITE VOLUME ELEMENT METHOD FOR TWO-POINT BOUNDARY VALUE PROBLEM OF SECOND ORDER ORDINARY DIFFERENTIAL EQUATIONS

1　ＩｎｔｒｏｄｕｃｔｉｏｎＦｉｎｉｔｅｖｏｌｕｍｅｅｌｅｍｅｎｔｍｅｔｈｏｄｏｒＦＶＥＭｕｓｅｓａｖｏｌｕｍｅｉｎｔｅｇｒａｌｆｏｒｍｕｌａｔｉｏｎｏｆｔｈｅｄｉｆ ｆｅｒｅｎｔｉａｌｅｑｕａｔｉｏｎｗｉｔｈａｆｉｎｉｔｅｐａｒｔｉｔｉｏｎｉｎｇｓｅｔｏｆｖｏｌｕｍｅｔｏｄｉｓｃｒｅｔｉｚｅｔｈｅｅｑｕａｔｉｏｎ ,ｔｈｅｎｒｅ ｓｔｒｉｃｔｓｔｈｅａｄｍｉｓｓｉｂｌｅｆｕｎｃｔｉｏｎｓｔｏａｌｉｎｅａｒｆｉｎｉｔｅｅｌｅｍｅｎｔｓｐａｃｅｔｏｄｉｓｃｒｅｔｉｚｅｔｈｅｓｏｌｕｔｉｏｎ ([1 -4 ] ) .…     

An Alternative Method for Anomeric Deacetylation of Per-acetylated Carbohydrates

An alternative method for anomeric deacetylation of fully acetylated carbohydrates has been developed using imidazole in methanol.     

Spectroscopy Investigation on Conformational Transition of Tea Glycoconjugate from Green Tea

The conformational transition of a new glycoconjugate, tea glycoconjugate (TGC), was investigated by spectroscopy techniques including circular dichroism (CD) and ultraviolet (UV) spectroscopy. The solution behaviors of TGC in the mediums of different temperature, pH value, and ions were compared. Results showed that the native conformation of TGC was partially ordered. The CD value and UV absorbance of TGC altered with the change of pH value, temperature, the addition of ions, and also accompanied order-disorder transition. Especially the conditions with temperature higher than the glass transition temperature (Tg=62℃), higher pH value or lower pH value will have the most impact on the conformation of TGC, which will destroy the hydrogen bonds between the TGC molecules. The results indicated that the outside factors play important roles on the stability of the conformation of TGC.     

Structure of Tetra[β-(1,2,4-triazole-1-yl)propiophenone] Dichloro Nickel(II) Solvate Hexahydrate Complex: [NiCl_2(C_2H_2N_3CH_2CH_2COPh)_4]·6H_2O

IntroductionRecently ,thecompoundscontaining 1H 1,2 ,4 tria zolegrouphaveattractedmuchinterestbecausetheyex hibitsomefungicidalactivity ,plantgrowthregulatingac tivity ,1antibacterialactivityagainstPucciniareconditeandrootsgrowthregulationforcucumber .2 Also ,suchcom poundsareincreasinglybeingstudiedbecauseofthecoor dinationchemistryoftriazolesactingasligandsintransi tionmetalcompounds .Asamatteroffact ,thetriazolederivativeshavebeenextensivelyusedasterminalandbridgingligands ,andtheyleadto…     

Dynamic Study of Gemini Surfactant and Single-chain Surfactant at Air／Water Interface

Molecular dynamics (MD) simulation are used to study the properties of gemini surfactant of ethyl-α,ω-bis(dodecyldimethylammonium bromide) (C12C2C12) and dodecyl-trimethylammonium bromide (DTAB) at the air/water interface, respectively. In the two systems,t he surfactant concentrations are both 28 wt.%, and other conditions are also the same. After reaching the thermodynamic equilibrium, the concentration profiles, the radial distributions functions (RDF) and the mean squared displacement (MSD) are investigated. The results reveal that the surface activity of C12C2C12 surfactant is higher than DTAB surfactant.     

One Novel Vanadium-Phosphate Cluster [PV_(2.5)O_(8.5)]-3.83{H_2O} with Three-Dimensional Architecture

A novel vanadium-phosphate compound [PV_2.5O_8.5]·3.83{H_2O}(1)was obtained from the hydrothermal reac-tion and structurally characterized by elemental analysis and single-crystal X-ray diffraction,which exhibited thatthe title complex crystallized in cubic space group I-43m with crystal data:a=1.6115(1)nm,V=4.1848(1)nm~3,Z=12,D_c=1.783 g/cm~3,F(000)=2278,R_1=0.0528,and wR_2=0.1329[I>2σ(I)](all data).The basic unit of{PV_2.5O_8.5}symmetrically extended to closed sphere-like structure of{P_4V_(10)O_(34)},which was further linked to in-terleaving three-dimensional network via sharing four phosphate through μ_3-oxygen atoms around the closedsphere-like structures.