X-ray crystal structure and molecular mechanics calculations of (2,6-iso-dipropyl-phenylamide) dimethyl (tetra-methylcyclopenta-dienyl) silane titanium dichloride

Crystal and molecular structure of (2.6-dipropylphenylamide) dimethyl (tetra-methyl cyclopentadienyl) silane titanium dichloride (I) was fully characterized by X-ray diffraction. The crystal is obtained from a mixture of ether/hexane as orthorhombic. with a = 12.658 (3) Angstrom. b = 16.62 (3) Angstrom. c = 11.760 (2) Angstrom. V = 2474.2 (9) Angstrom(3). Z = 4, space group Pnma. R = 0.0399; Componud I compose of the pi-bounded ring with its dimethylsilyl-dipropyl phenyl amido group and the two terminal chloride atoms coordinated to central metal to form a so-called constrained geometry catalyst (CGC) structure. The result of molecular mechanics (MM) calculations on compound I shows that bond lengths and bond angles from the MM calculation are comparable to the data obtained from the X-ray diffraction study. The relation of the structure of CGCs and their catalytic activity by MM calculations is also discussed.

微碳深冲钢板的非｛111｝织构特征及其对r,△r值的影响

From St15 micro-carbon deep drawing steel sheets, two sets of samples with (r) over bar variant and Deltar constant, and (r) over bar constant and Deltar variant, were selected to carry out texture measurement and ODF analysis. A description of the texture characteristics and an investigation on the effect of the main textures on the (r) over bar and Deltar values were given. The results show that in the tested steel sheets no desired gamma < 111 > parallel to ND orientation line appears but gamma' orientation line located at <()over bar>=0-90 degrees, theta =19 degrees and phi =45 degrees, and L orientation line located around gamma < 111 > parallel to ND orientation line which spirally rotates from Psi =0 degrees, theta =54.7 degrees and phi =62.7 degrees to Psi =90 degrees, theta =40 degrees and phi =45 degrees occur. Among them, the L orientation line has a main influence on the (r) over bar value and the stronger the texture density, the higher the (r) over bar value is, but is somewhat detrimental to the Deltar value; at the same time, the gamma' orientation line has a major effect on the Deltar value in an opposite way, but is somewhat deteriorative to the (r) over bar value. A strong L orientation line superposed by a relatively strong gamma' orientation line may produce fine (r) over bar and Deltar values.

Numerical Simulation of R-M Instability

In order to capture shock waves and contact discontinuities in the field and easy to program with parallel computation a new algorithm is developed to solve the N-S equations for simulation of R-M instability problems. The method with group velocity control is used to suppress numerical oscillations, and an adaptive non-uniform mesh is used to get fine resolution. Numerical results for cylindrical shock-cylindrical interface interaction with a shock Mach number Ms=1.2 and Atwood number A=0.818, 0.961, 0.980 (the interior density of the interface/outer density p(1)/p(2) = 10, 50, 100, respectively), and for the planar shock-spherical interface interaction with Ms=1.2 and p(1)/p(2) = 14.28are presented. The effect of Atwood number and multi-mode initial perturbation on the R-M instability are studied. Multi-collisions of the reflected shock with the interface is a main reason of nonlinear development of the interface instability and formation of the spike-bubble structures In simulation with double mode perturbation vortex merging and second instability are found. After second instability the small vortex structures near the interface produced. It is important factor for turbulent mixing.

Synthesis of nickel(II) complexes of alpha-isoxazolylazo-beta-diketones and their absorption of spin-coating films and thermal properties for HD-DVD-R

Three kinds of new nickel(II) complexes of alpha-isoxazolylazo-beta-diketones with blue-violet light absorption were synthesized. Their structures were postulated based on elemental analysis, MS and FT-IR spectra. Smooth films on K9 glass substrates were prepared using the spin-coating method. The absorption properties and thermal stability of these complexes were discussed. The static optical recording test for high density digital versatile disc-recordable (HD-DVD-R) system was also studied. (c) 2005 Elsevier B.V. All rights reserved.

Effects of sensing temperature on the NO2-sensing properties of octa-iso-pentyloxymetallonaphthalocyanine spin-coated films

A kind of 1,6,10,15,19,24,28,33-octa-iso-pentyloxy-2,3-metallonaphthalocyanines complexes MNc(iso-PeO)(8) (M = Co, Cu, Pd) are used as spincoating film-forming materials. The surface morphologies of the films prepared were studied first. These films were then used for the experiments of NO2 sensing. The effects of sensing temperature as well as the NO concentration on the sensing properties were studied. The experimental results showed that the three MNc(iso-PeO)(8) films were uniform, smooth and dense. Due to the different metal ions (M) on the center of naphthalocyanine, the CoNc(iso-PeO)(8) film had a higher film resistance and response-recovery rate in the NO2 sensing experiments. On the contrary, the response to NO2 of the PdNc(iso-PeO)(8) and CuNc(iso-PeO)(8) films were superior to that of CoNc(iso-PeO)(8). By varying the sensing temperature, it was found that the elevation of sensing temperature could improve the sensing response, recovery ratio, and sensitivity of the sensing films. At high concentrations of NO2, the response time became shorter. (c) 2007 Elsevier B.V. All rights reserved.

Preparation, characterization and gas sensing properties of nickel octa-iso-pentyloxynaphthalocyanine spin-coating films

Spin-coated films of nickel 1,6,10,15,19,24,28,33-octa-iso-pentyloxy-2,3-naphthalocyanine complex were obtained and characterized by UV-vis absorption spectroscopy. A linear relationship between the absorbance and solution concentration was observed. Low concentration solutions could afford smooth and homogeneous film surfaces as indicated by atomic force microscopy. The film structure was studied by small angle X-ray diffraction. The films were used for NO2 sensing experiments. The results indicate that the elevation of sensing temperature can shorten the response time and increase recovery ratio and response magnitude of the sensing films. High NO2 concentration can also shorten response time. (C) 2008 Elsevier B.V. All rights reserved.

r面白宝石单晶的温梯法生长及缺陷研究

本文描述使用温梯法（TGT）生长（1-↑102）方向的白宝石单晶，应用X射线双晶摇摆曲线（XRC）测定了晶体内部的完整性，再利用KOH熔体腐蚀出样品的r面（1-↑102）上的位错蚀坑，借助扫描电子显微镜（SEM）进行观察，发现r面白宝石的位错腐蚀坑呈等腰三角形，并且有台阶状结构，并分析了位错的成因。

导模法和温度梯度法生长r面蓝宝石(英文)

r面(0112)蓝宝石晶体可用作制备非极性GaN薄膜的衬底。采用温度梯度法(temperature gradient technique,TGT)和导模法(edge-defined film-fed crystal growth,EFG)生长了质量良好的r面蓝宝石晶体。利用双晶衍射、光学显微镜、光谱仪观察和分析了晶体的结构和缺陷。结果表明:TGT法生长的r蓝宝石晶体的双晶摇摆曲线对称性好,半高宽值仅为18 rad.s,位错密度为4×103 cm-2,透过率达83%,晶体质量好。与TGT法相比,EFG法生长的r面蓝宝石晶体的结构完整性较差,位错密度为5×105 cm-2,透过率仅为75%。但是EFG法具有晶体生长速度快,后期加工成本低的优点。