尖晶石型LiMn2O4的低温制备

锂锰氧化物;溶胶凝胶法;尖晶石型LiMn2O4的低温制备     

Biological evaluation of novel selenazole‐based compounds as potential thioredoxin reductase inhibitors

Recently, thioredoxin reductase as a target for treatment of tumors has attracted the attention of scientists. 1,2‐[Bis(1,2‐benzisoselenazolone‐3(2 H)‐ketone)]ethane (ethaselen, BBSKE, PCT: CN02/00412), designed and synthesized previously, is an effective thioredoxin reductase inhibitor; presently it is in phase II clinical trials, targeting gastric cancer, lung cancer and colon cancer. To seek more novel and effective anticancer drugs, we have developed many selenazole‐based compounds. Evaluation of the thioredoxin reductase inhibitory effect and investigation of the mechanism of anticancer drugs require abundant thioredoxin reductase, but since commercial thioredoxin reductase is expensive its use is often limited. Therefore, the preparation of thioredoxin reductase is necessary. Base on the above investigation, in this work we have prepared thioredoxin reductase and evaluated selenazole‐based compounds, and found that 44 compounds have high inhibitory effect on thioredoxin reductase with IC₅₀ < 10 µ m , of which 16 compounds have IC₅₀ values below 1 µ m . This is helpful in investigating and elucidating the mechanism of this kind of compound. Copyright © 2012 John Wiley & Sons, Ltd.     

Application of alkoxide in catalytic transfer hydrogenation of unsaturated nitrogen compounds

Alcoholate was utilized in catalytic transfer hydrogenation of unsaturated nitrogen compounds. In the reduction of nitro compounds, oximes and imines, alkoxide was used as the promoter, with alcohol as the hydrogen source, while in the reduction of nitriles, alkoxide was used as the hydrogen source.     

金属和非金属原子间协同效应调控气体小分子的吸附特性研究

采用基于密度泛函理论方法系统地研究了单个NO和CO小分子在非金属(B和N)与金属Ni原子共掺杂石墨烯(Bx-Ny-gra-Ni,x+y=0,1,2,3)表面的吸附特性,分析了吸附气体小分子的几何结构,吸附能,电荷转移量以及引起体系磁性变化等情况.研究结果表明：NO和CO倾向于吸附在Ni原子的顶位,B和N掺杂原子的数量和比例能够有效地调制小分子的吸附强度;与吸附的CO分子相比,Bx-Ny-gra-Ni表面吸附的NO分子能获得较多的电荷,进而表现出高的稳定性.此外,利用吸附的气体小分子与衬底间相互作用强度和灵敏性的差异、以及引起反应衬底的磁性变化将为设计石墨烯基气敏、催化和电子器件提供重要参考.     

顺、反聚噻咯的电子结构和光谱性质的比较研究

用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）对聚合度为2-7的线型反式聚噻咯（1a-6a）与顺式聚噻咯（1b-6b）的电子结构和吸收光谱进行了比较计算。在获得基态稳定构型的基础上,进行了自然键轨道（NBO）分析,随后计算了各体系的电子吸收光谱。结果发现,随着聚合度的增大,顺式和反式聚噻咯的结构稳定性均增强,最大吸收波长均发生红移,并且顺式结构红移更明显。此研究为聚噻咯应用在空穴传输材料、导电材料、发光二极管等发光材料领域提供了理论依据。     

三维回旋自共振微波放大器的理论计算

给出了三维回旋自共振微波放大器（ＣＡＲＭ）的电于运动方程和光场演化方程，并在忽略束流空间电荷效应的前提下，编制了单模放大器程序。利用数值模拟详细考察了电子束束流质量对微波输出功率的影响，模拟结果与实验值符合得很好。     

Evolution of the electronic structure of 1T-Cu(x)TiSe(2)

The electronic structure of a new charge-density-wave system or superconductor, 1T-Cu(x)TiSe(2), has been studied by photoemission spectroscopy. A correlated semiconductor band structure is revealed for the undoped case, which resolves a long-standing controversy in the system. With Cu doping, the charge-density wave is suppressed by the raising of the chemical potential, while the superconductivity is enhanced by the enhancement of the density of states, and possibly suppressed at higher doping by the strong scattering.