In this article, the critical exponents of the polymer model SAT in two dimensional square lattice have been studied with the real space renormalization theory. The results obtained are as follows: the correlation length exponent ν SAT is 0.759, and the equivalent coordination number exponent μ SAT is 2.968.

 A new complex of tris(2-benzimidazylmethyl)amine (NTB) with manganese(II) was synthesized. Single crystal X ray diffraction studies show that this new compound belongs to monoclinic, space group P2 1/c with a = 1.423 8(7) nm, b = 2.480 2(3) nm, c =1.697 7(7) nm, V = 5.989 3nm 3 and Z = 4 The crystal structure was solved by heavy atom and Fourier synthesis methods, the structure was refined to R = 0 07 The coordinated number of Mn 2+ is five with a distorted tri nal bipyramid geometry. The quantum chemistry calculation shows that Mn 2+ cation locates itself in the middle of the negative charge hole formed by five nitrogen atoms.

Nanosized anatase TiO_2 powder was prepared by using TiCl_4 ethanol solution as a precursor. The distribution of particle size was homogeneous, and the particle size of TiO_2 was about 10 nm after the precursor was calcined at 773 K for 1 h. The gelatinizing mechanism of TiCl_4 in ethanol solution can be described as followings. When TiCl_4 was mixed with ethanol, the former reacted with ethanol to form Ti(OCH_2CH_3) 4 species which during the gelatinizing process, absorbed water from the atmosphere to form Ti(OH)_4 precursor. The formation of inorganic polymer of Ti(OH) 4 was intensified with the increase of gelatinizing time, but the organic component decreased. The formation of anatase TiO_2 can also be promoted by the increase of gelatinizing time.

Micelle and premicellar solution of petroleum sulfonate and its oil/water equilibrated system have been studied by ESR with nitroxide spin probe. The ESR parameters<A N> decrease at CMC(critical micelle concentration) and c *(efficient critical micelle concentration in water/oil system). Spectral overlapping due to probes in bulk solution and into micelle have been analyzed. The CMC of petroleum sulfonate (YM 3A) in 3%n-butanol, 0.30%NaCl solution was found to be 0.003%(mass fraction). However, upon equilibration with n-dodecane, the c *in the equilibrated aqueous phase was found to be 0.02%～0.05%. It is proposed that upon equilibration with oil, the higher molecular weight species partition preferentially in the oil phase whereas low molecular weight species remain preferentially in the brine phase. Thus, after equilibration with oil, the average weight of surfactant remaining in the aqueous phase is considerable less than the average equivalent weight of the original surfactant. These results give an explanation that c *for SPS upon equilibration with dodecane is higher than CMC. 

Yttrium orthotantalate co doped by Eu 3+ and Gd 3+ has been synthesized by solid state method. The emission and excitation spectra of YTaO4: Gd, Eu are studied in detail. In the excitation spectra of Eu 3+5D 0→ 7F2 transition emission in YTaO4:Gd, Eu, there appear excitations of Gd3+ and TaO43- group, which indicate energy transfer from Gd 3+ and TaO4 3-  group to Eu 3+ in the process of luminescence. The excitation spectra of Gd 3+ emission(λ=312 5 nm) including strong excitation of charge transfer of group show energy transfer from host lattice to Gd 3+ . So there are two ways of energy transfer in YTaO4:Gd,Eu system. The strong evidences from excitation spectra, emission spectra and diffusive reflection spectra of this system show that Gd 3+ can play an intermediate role in the process of luminescence. There is energy transfer from TaO 3- 4 to Gd 3+ and finally to Eu 3+ via the charge transfer state and spectral overlap. The energy transfer from TaO 3- 4 to Gd 3+ is a dominating process in this system. 

 Five water potential energy models have been investigated in this paper by NPT ensemble Monte Carlo method. The periodic boundary conditions and Metropolis sampling method were used and the long range correction of Ewald between water molecules was considered. The properties such as intermolecular energy, density, pressure etc. and the radial distribution functions (RDFs) of five water potential models were obtained and the results were well fitted with those from literature and experiments.

By using the solvatochromism, we have studied the solvent effects on the molecular first-order hyperpolarizabilities of six stilbazolium like dyes: trans-4-(N,N-dimethylamino)-(4-N-methylpyridinio)-stilbazolium iodide (DAPSI),trans-(N-methylpyrrol-2-yl)-4-(N-methyl-pyridinio)-stilbazolium iodide(MPPSI),trans-(pyrrol-2-yl)-4-(N-methyl-pyridinio)-stilbazolium iodide(PPSI),trans-(furan-2-yl)-4-(N-methyl-pyridinio)-stilbazolium iodide (FPSI) and trans-(thiophene-2-yl)-4-(N-methyl-pyridinio)-stilbazolium iodide (TPSI),and trans-(4-methyl-pyridinio)-stilbazolium iodide(pSI),and obtained the results that the molecular hyperpolarizabilities are in linear correlation with the solvent polarity, E T(30),and introduced the concept that the effects on the energy levels of the compound by the solvent is equavalent to those by the surrounding molecules of the compound itself ,from which we calculated the molecular first order hyperpolarizabilities β s xxx of the six dyes in pure solid state, as -46,7,-7 1,-6 7,-3 1,-2 2,and 0 55×10 -27 esu for DAPSI, MPPSI, PPSI, FPSI, TPSI and PSI, respectively. And we also obtained the perfect linearity relationship between the β s xxx and the electron excessivities of the donor for the latter five dyes.

The study on the rotational state to state energy transfer (RSET) of asymmetric top molecule NH 2 (～A2A1) (0,9,0) under molecular beam condition is reported in detail, including a systematic study of the relative population transferred as functions of initially excited quantum state, different Ka, nuclear-spin, and even spin-doublet. Some propensity rules were obtained directly, and the relation of the mechanism of RSET with EGL (energy gap law) and AMT(angular momentum transfer) was discussed.

In this article, the critical exponents of the polymer model Self Avoiding Trail (SAT) in three dimensional simple cubic lattice and face centered cubic lattice have been studied using Monte Carlo simulation method. The results obtained show that the critical exponents of SAT or its behaviors are intermediate between those of SAW and RW, so it is impossible for SAT to belong to the same universal class with SAW.

This paper analyzes the valence electron structures of Titanium Aluminides according to the EET and expounds the natural reasons of the property or phenomenon occurring in their crystal structures, solubility and the range of Al content of ordered compound from the variation of their atomic states and bond structures.

5- substituted-6-aza-2'-deoxyuridines are inhibitors of herps simplex virius type-1-thymidine kinase (HSV-1 TK). In this paper, the semiempirical self-consistent field PM3 calculations have been undertaken for two typical HSV-1 TK inhibitors: compound (I) and (II)(to see Fig.1). Their active sites have been discussed on the basis of studies of electronic structure and correlative analysis. The molecular docking between the two inhibitors and HSV-1 TK active center has also been carried out. It is found that the major binding forces between the two inhibitors and enzyme arise from hydrogen bonding interactions and lipophilic stacking interactions. The result may be used for rational molecular design of new and more potent HSV-1 TK inhibitors.

In this paper, the dissolution and dissociation enthalpies of benzoic acid in ethanol water and isopropanol-H2O mixtures have been determined by two kinds of microcalorimeters respectively. Combined with the corresponding Gibbs function changes existing in the literature, the dissolution and dissociation entropies have been calculated. Great efforts have been made to interpret the characteristic variations of the transfer enthalpies and entropies according to the skin phase model for solute solvent interactions and the structure alteration of the mixed solvents.

Photoionization/dissociation of 1,2-propylene oxide are performed by using a time of flight mass spectrometer(TOF MS) with vacuum ultraviolet photons from Hefei synchrotron radiation source. The photoionization TOF mass spectrum and photoionization efficiency(PIE) curves of fragment ions are measured. The appearance potentials(AP) of these ions are obtained from their PIE curves. From these data, the formation enthalpies of the observed ions have been evaluated, and their possible channels have been analyzed. The mechanism of dissociative photoionization of 1,2-propylene oxide has been discussed.

 FT-infrared spectrometer was used to obtain a series of infrared spectra at various temperatures of pentaerythritol(PE)、pentaglycerine(PG)、neopentylglycol(NPG) and their binary mixtures. The shifts of -OH absorption peak reveal the solid-solid phase transition mechanisms and the connection of wave number shifts with temperature and enthalpies of phase transition. The solid-solid phase transitions of the three polyols and their binary mixtures are known to transform from a low symmetric layered crystal structure to a highly symmetric face centered cubic structure. Experimental results support a mechanism which involves reversible breaking of nearest neighbor hydrogen resonance bonds in the molecular crystals at the transformation temperature. Infrared spectra show reversible increase in the wave number of the absorption peak of -OH groups with reversible breaking of the hydrogen bonds. This is in agreement with the experimental results of X-ray diffraction and thermal analysis.

The molecular conformation of cyclodextrins (β-CD, γ-CD) bearing benzoyl moiety was studied by circular dichroism and 1H NMR. The circular dichroism intensity of mono[6 (benzoyl-ethylendiamino)]-β-CD (1) was reduced by adding of guests. In contrast, the circular dichroism intensity of mono(6-o-benzoyl)-γ-CD (2) was increased by adding of guests. The benzoyl moiety of 1 was extruded outside from the cavity of β-CD by guests, while the benzoyl moiety of 2 was included together with guests in the cavity of γ-CD.

In this paper, the photoionization and photodissociative ionization processes of p-aminoazobenzene (pAAB, C12H11N3) using coincidence technology with vacuum ultraviolet synchrotron radiation (SR) photoionizaton mass spectroscopy are reported. The ionization potential (IP) of this molecule and the appearance potentials (AP) of the important ionic fragments from the SR photodissociative ionization of pAAB have been measured. On the basis of the IP(C12H11N3) and AP measured in this experiment and the IP(C6H5) from the literature, the dissociative energy D 0(C 6H 5-N 2C 6H 4NH 2),D 0(C 6H + 5-N 2C 6H 4NH 2),D 0(C 6H 5-N 2C 6H 4NH + 2),D 0(C 6H 5N 2-C 6H 4NH 2 +) and ionization potential of free radical N 2C 6H 4NH 2 have been evaluated. Based on the results of the mass spectroscopy of pAAB obtained with SR photoionization, the possible channels of photodissociative ionization of pAAB have been analyzed. The processes(molecular ions or the fregmental ions) giving rise to the ions C 6H + 5 and C 6H 6N + need further study.