甲醛在Ni(110)面上分解的分子轨道研究

本文应用CNDO方法研究了H_2CO在Ni(110)面上的分解反应。证明了金属镍使H_2CO对称禁阻的热分解反应变成了对称允许反应; 讨论了H_2CO在Ni(110)面上的各种吸附模型; 论证了卧式多中心吸附作为H_2CO分解的中间步骤。     

12-钼磷酸中水的存在状态及其热稳定性的质谱法研究

本文运用程序升温脱水-质谱计检测(TPD MS)和红外光谱测定(IR)法研究了12-钼磷酸(PMA)中水的存在状态及其热稳定性. 解迭了PMA的TPD MS谱, 发现PMA中存在有结合能量各异的7种水峰. 讨论了PMA中各种水的结合强度及其对Keggin结构稳定性的影响。     

Catalyzed collapse and enhanced hydrogen storage of BN nanotubes

The novel morphology of BN nanotubes with a collapsed structure has been discovered by a metal-catalyzed treatment. The collapse causes the dramatic enlargement of a specific surface area of BN nanotubes and remarkably enhances the hydrogen storage capacity of BN nanotubes.     

Single-crystalline LaB6 nanowires

Lanthanum hexaboride nanowires produced by chemical vapor deposition are single-crystalline and grown along the [111] direction. Streaks appearing in the electron diffraction spots indicate the lateral direction perpendicular to the nanowire growth axis.     

ZnCl2熔盐的分子动力学模拟

近年来，若干作者根据几种粒子间函数，对ZnCl2熔盐结构做过分子动力学模拟［1－3］其出的Zn－Cl和Cl－Cl离子间的偏径向分布函数与中子衍射实测值符合较好，但Zn－Zn离子间距以及Zn－Zn间配位数计算值多偏高．鉴于Busing势函数在多价卤化物馆盐的分子动力学计算中应用效果较好[4],我们试用Busing势函数为基础对ZnCl2熔盐结构和能量做分子动力学计算．1研究方法计算所用粒子势为Busing势函数此处，Zi为离子的电行数（ZZn。＋＝2，Zcl－＝1），几；是离子有效半径，人为＊离子的“硬度”参数·据文献问，f二0．005071，尸zn。十二0．…     

Selective functionalizations of 2-phenylpyridine: lactones upon organic versus organometallic activations

2-Phenylpyridine activated by chromium tricarbonyl reacts with bis(TMS) ketene acetals to give pyridine-substituted bicyclic γ-lactones. On the other hand, its reaction with the same acetals leads, upon activation with methylchloroformate, to dihydropyridines which can be oxidized to highly substituted, lactone-containing piperidines.     

Electrokinetic control of fluid flow in native poly(dimethylsiloxane) capillary electrophoresis devices

Capillary zone electrophoresis (CZE) devices fabricated in poly(dimethylsiloxane) (PDMS) require continuous voltage control of all intersecting channels in the fluidic network in order to avoid catastrophic leakage at the intersections. This contrasts with the behavior of similar flow channel designs fabricated in glass substrates. When the injection plugs are shaped by voltage control and leakage from side channels is controlled by the application of pushback voltages during separation, fluorescein samples give 64 200 theoretical plates (7000 V separation voltage, E = 1340 V/cm). Native PDMS devices exhibit stable retention times (+/- 8.6% RSD) over a period of five days when filled with water. Contact angles were unchanged (+/- 1.9% RSD) over a period of 16 weeks of dry storage, in contrast to the known behavior of plasma-oxidized PDMS surfaces. Electroosmotic flow (EOF) was observed in the direction of the cathode for the buffer systems studied (phosphate, pH 3-10.5), in the presence or absence of hydrophobic ions such as tetrabutylammonium or dodecyl sulfate. Electroosmotic mobilities of 1.49 x 10(-5) and 5.84 x 10(-4) cm2/Vs were observed on average at pH 3 and 10.5, respectively, the variation strongly suggesting that silica fillers in the polymer dominate the zeta potential of the material. Hydrophobic compounds such as dodecyl sulfate and BODIPY 493/503 adsorbed strongly to the PDMS, indicating the hydrophobicity of the channel walls is clearly problematic for CZE analysis of hydrophobic analytes. A method to stack multiple channel layers in PDMS is also described.     

Synthesis and crystal structure of a molybdenum complex of fullerene, [Mo(η 2–C60)(CO)2(dpphen)(dbf)·0.63CS2] (dpphen = 4,7-diphenyl-1,10-phenanthroline; dbf = dibutyl fumarate)

The molybdenum complex [Mo( ²-C₆₀)(CO)₂(dpphen)(dbf)] (1) [dpphen = 4,7-diphenyl-1,10-phenanthroline; dbf = dibutyl fumarate] has been prepared and structurally characterized by X-ray diffraction analysis. In the molecule of (1), the coordination geometry of the Mo atom is distorted octahedral with the phen (1,10-phenanthroline) group of dpphen and two CO groups in the equatorial plane. The Mo atom binds in an ²-fashion to the C—C bonds of C₆₀and dbf. The two C—C bonds are almost mutually orthogonal.     

Simultaneous quantification of budesonide and its two metabolites, 6beta-hydroxybudesonide and 16alpha-hydroxyprednisolone,in human plasma by liquid chromatography negative electrospray ionization tandem mass spectrometry

A sensitive, rapid and selective liquid chromatography negative electrospray ionization tandem mass spectrometry [LC-(-)ESI-MS-MS] method has been developed and validated for the simultaneous quantification of budesonide (BUD) and its major metabolites, 6beta-hydroxybudesonide (OH-BUD) and 16alpha-hydroxyprednisolone (OH-PRED) in human plasma. The method was validated over a linear range from 0.1 to 10 ng/mL for all three analytes using a solid-phase extraction procedure with 9-fluoro-hydrocortisone as the internal standard. The between-day and within-day coefficients of variation for all compounds were < or =20% at the concentrations of lower limit of quantification and < or =15% at other quality control concentrations. The utility of this assay was demonstrated by monitoring BUD, OH-BUD and OH-PRED plasma concentrations in one healthy subject for 24 h following a 3 mg oral dose of budesonide, administered as a pH modified release capsule (Budenofalk) to healthy volunteers.     

C_(60)离子束撞击固体表面的坍塌沉积(Ⅰ)共焦显微拉曼光谱研究

为了研究C60的结构特性，我们最近在实验中将加这后的C60离子束沉积在固体表面，对其沉积后的形态进行了共焦显微拉曼光谱的表征．在记录的光谱中已检测不出C60原有的特征谱问，说明C60离子在高速憧击固体表面后，已经完全失去了原有的球状构型．C60的t）［R实验在自制的串级飞