1997 Volume 13 Issue 12

Hydroformylation of Propene over Carbon Nanotubes-Supported Rh-Catalyst
Zhang Yu , Wu Fan-Xin , Zhang Hong-Bin , Lin Guo-Dong , Yuan You-Z ,
1997, 13(12): 1057-1060  doi: 10.3866/PKU.WHXB19971201
[Abstract](3673) [FullText HTML] [PDF 743KB](2346)
Abstract:

Effect of carbon nanotubes, as a novel support material, on the performance of Rh-catalyst supported by them was studied. Catalysts based on carbon nanotubes, SiO2, carbon molecular sieves, active carbon, and GDX-l02(a copolymer of styrene with divin...

Extending Atomic-resolution Electrochemicl Scanning Tunneling Microscopy Studies to Polycrystalline Electrode Surfaces
Shi Cai-Hui , Cai Xiong-Wei , Chen Yan-Xia , Tian Zhong-Qun , Mao Bing-Wei
1997, 13(12): 1061-1064  doi: 10.3866/PKU.WHXB19971202
[Abstract](3418) [FullText HTML] [PDF 1442KB](2184)
Abstract:

Electrochemical Scanning Tunneling Microscopy (ECSTM) has been extended to characterizc polycrystalline silver electrode surfaces in iodide solution. Potential-dependent ordered and disordered structures of the silver electrode as well as the iodine ...

Structure and Bonding Properties of B2Be2 Cluster
Xu Xiao-Hong , Wu Hai-Shun , Zhang Cong-Jie , Zhou Wei-Liang
1997, 13(12): 1065-1071  doi: 10.3866/PKU.WHXB19971203
[Abstract](3574) [FullText HTML] [PDF 938KB](2135)
Abstract:

By using ab initio method, we have optimized 27 geometric configurations of the 10 valence-electron diberyllium diboride(B2Be2). A singlet tetranhedral like structure h is the most stable one at HF and QCISD(T)/6-311G** level. The stability order of ...

Adsorption,Aggregation of Dye Anions on the Surface of Aqueous Vesicle Bilayer and their Influence on Membrane Structure
Wen Jun-Hua , Wu Li-Xin , Wu Ying , Li Guo-Wen
1997, 13(12): 1072-1078  doi: 10.3866/PKU.WHXB19971204
[Abstract](3413) [FullText HTML] [PDF 1328KB](2177)
Abstract:

Adsorption, aggregation and membrane structure of dye anions such as methyl orange(MO) and titan yellow(TY) on the cationic surface of vesicle bilayers containing schiff base were studied systemetically. The adsorption and aggregation were revealed t...

Preparation and Pecuiar Magnetoresistance of La0.67Sr0.33FexMn1-xO3
Li Ya-Dong , Zhang Jian-Hui , Zhu Chang-Fei , Liu Wei , Xiong Cao-Shui , Zhou Yi , Qian Yi-Tai
1997, 13(12): 1079-1083  doi: 10.3866/PKU.WHXB19971205
[Abstract](3423) [FullText HTML] [PDF 807KB](2171)
Abstract:

The Ln0.67Sr0.33Fe.Mn1-xO3(LSFMO)(0.05< x <0.33) systems have been synthesized by co-precipitation. The X-ray diffraction patterns indicates that these compounds are of single phase with rhombohedral structure. The resistivity of samples was measured...

Theoretical Calculation on the Canonical Rate Constants for the Addition Reaction of 1,3-cyclohexa-diene with Propylene
Qian Ying , Wang Yan , Feng Wen-Lin , Liu Ruo-Zhuang
1997, 13(12): 1084-1089  doi: 10.3866/PKU.WHXB19971206
[Abstract](4773) [FullText HTML] [PDF 1042KB](2082)
Abstract:

The mechanisms of all the addition reaction paths of 1,3-cyclohexa-diene with propylene have been studied by using ab initio UHF/6-31G* method. All geometries of the stationary points have been optimized. Stepwise and concerted processes are both pos...

3D-QSAR and Pharmacophore Modeling of Growth Hormone Secreta gues
Liu Liang , Wang Ren-Xiao , Lai Lu-Hua , Li Chong-Xi
1997, 13(12): 1090-1096  doi: 10.3866/PKU.WHXB19971207
[Abstract](3016) [FullText HTML] [PDF 1142KB](2131)
Abstract:

Comparative molecular field analysis (CoMFA) was applied to the quantitative structure-activity relationship studies of growth hormone secreta gues. The final model is highly predictive, and the active conformation of this series of compounds was der...

Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule
Shang Zhi-Cai , Yu Qing-Sen , Lin Rui-Sen
1997, 13(12): 1097-1100  doi: 10.3866/PKU.WHXB19971208
[Abstract](3449) [FullText HTML] [PDF 573KB](2290)
Abstract:

The Monte Carlo simulation technique was developed to calculate the volume and surface area of molecules. In the fixed confidence degree, expected values within the specified confidence limit could be obtained. The result of this method was better th...

Kinetics of Crystal Nucleation in 2,2,3-trimethylbutane C7H16
Lu Wen-Qing , Jin An-Ding , Zhu Xiao-Lei , Zhou Zhi-Hua , Huang Jin-Fan
1997, 13(12): 1101-1107  doi: 10.3866/PKU.WHXB19971209
[Abstract](3139) [FullText HTML] [PDF 1073KB](2428)
Abstract:

High temperature solid phase I of 2,2,3-trimethylbutane(C7H16)(TMB) was investigated by X-ray powder diffraction. The electron diffraction technique for observing the kinetics of phase transitions in the condensed matter has been applied to study the...

EXAFS Studies on the Local Structure of Ni and Mo in Nickel-molybdenum Catalyst System
Han Ji-Hong , Xu Wei , Gu Chang-Xin , Hua Zhong-Yi , Niu Guo-Xing , Zhu Chong-Ye , Chen Hai-Ying , Li Quan-Zhi
1997, 13(12): 1108-1114  doi: 10.3866/PKU.WHXB19971210
[Abstract](3562) [FullText HTML] [PDF 1148KB](2204)
Abstract:

The local structure surrounding Mo and Ni atoms in a series of nickel-molybdenum-γ-Al2O3 catalysts promoted by P2O5 or TiO2 was investigated using EXAFS technique at Mo and Ni 1s edge. The analysis results show that the addition of P or Ti increases ...

Quantum Chemical Study on the Tautomeric Reaction of p -R-phenyltetrazoles
Xu Wen-Yuan , Hong San-Guo , Peng Yi-Yuan , Li Yong-Hong , Wang Sheng
1997, 13(12): 1115-1118  doi: 10.3866/PKU.WHXB19971211
[Abstract](2876) [FullText HTML] [PDF 570KB](2029)
Abstract:

PM3 method has been applied to study the tautomeric reactions of p-R-phenyltetrazoles. The results obtained show that these tautomeric reactions are all endothermic. The activation energies of the tautomeric reactions are 234.101(H), 234.311(CH3), 23...

SERS Study of Adsorption and Condensation Reaction of Urea on Silver Electrode
Xu Hai-Bo , Lin Hai-Chao , Yu Jia-Kang
1997, 13(12): 1119-1122  doi: 10.3866/PKU.WHXB19971212
[Abstract](3528) [FullText HTML] [PDF 680KB](2435)
Abstract:

Adsorption behavior of urea on silver electrode and the influence of thiourea on its adsorption in sulphuric acid solution were investigated by polarization curves and Surface Enhanced Raman Spectroscopy. Urea was found to under a condensation react...

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