Synthesis of N-（α-Alkoxyalkyl）benzotriazoles Catalyzed by Acidic Ionic Liquid at Room Temperature

N-（α-Alkoxyalkyl）benzotriazoles were synthesized via the condensation of benzotriazole with various aldehydes and alcohols catalyzed by acidic ionic liquid [hmim]HSO4 at room temperature. The yield was up to 99%. This novel method was effective when triethoxymethane was utilized instead of alcohols. Moreover, acidic ionic liquid could be reused easily with no significant degradation of its catalytic activity.     

The reactions of phenylacetylene with naphthalene complexes of europium and ytterbium. Molecular structure of [IYbC≡CPh(DME)2]2

Reactions of naphthaleneeuropium and naphthaleneytterbium, C₁₀H₈Ln(DME) (Ln = Eu or Yb), with phenylacetylene are accompanied by the formation of the C-C bond and yield the complexes of composition Ph₂C₄H₂Ln(DME)₂. Hydrolysis of the Ph₂C₄H₂Ln(DME)₂ complexes affords a mixture of isomers of 1,4-diphenyl-1,3-butadiene. Reactions of C₁₀H₈[LnI(DME)₂]₂ with PhCCH yield mixed iodine-ethynyl complexes [ILn(-CCPh)(DME)₂]₂. According to the data of X-ray diffraction analysis, the ytterbium complex consists of two YbI(DME)₂ units bonded through two bridging CCPh groups. The crystals of this complex belong to the space groupP2₁/c. The central cyclic Yb-C-Yb-C fragment is planar; the C(I)-Yb(I)-C(I) angle is 86.4(3)°. The Yb-C bond lengths are 2.584(8) and 2.603(9) Å.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 2101–2104, August, 1996.     

High-pressure synthesis of cyclic phenylacetylene oligomer

New conjugated oligomers were prepared by reacting phenylacetylene under high pressure of 0.11 to 0.92 GPa at 100–200°C for 0–5 h. The number-average molecular weight M?_n, the weight-average molecular weight M?_w, and the oligomer yield increased with pressure, tem-perature, and time. The average molecular weight of the oligomer showed the maximum value (M?_n: 830, M?_w: 2400) under 0.92 GPa, the maximum pressure, where phenylacetylene was oligomerized at a constant temperature. The structure of the oligomer was investigated from ESR, infrared, UV–VIS, field desorption mass (FDMS) spectra, and ¹³C NMR spec-trum. Analysis of the FDMS spectrum revealed that the molecular weight of the oligomer was multiple of the monomer. ¹³C NMR spectrum of the oligomer showed the absence of sp-carbon (? C?). We found that the oligomer had a cyclic structure. The cyclic oligomers of pentamer or more were new compounds. © 1995 John Wiley & Sons, Inc.     

金属-有机骨架材料二聚铜-苯-1，3，5-三羧酸酯中烷烃扩散机理的分子模拟研究

采用分子动力学方法研究了直链烷烃C₁—C₄在二聚铜-苯-1,3,5-三羧酸酯（Cu-BTC）中的扩散机理.首先计算了4种烷烃的自扩散系数,并进一步通过质心分布图与分子轨迹图详细讨论了主、次孔道中各种类型的扩散路径.研究结果表明,不同烷烃在Cu-BTC中表现出的不同或近似的宏观扩散速率,是由微观上受到不同的扩散路径阻力并偏好不同的扩散路径所造成的.这些信息可提高人们对该类材料的认识,并为材料的实际应用以及新材料设计提供理论指导. 关键词： 分子模拟 二聚铜-苯-1 5-三羧酸酯 烷烃 扩散机理     

基于数字粒子图像测速的水雾粒径测量算法及实验

针对利用传统数字粒子图像测速（DPIV）法测量水雾粒径时粒子影像拉长对测试结果的影响,提出了基于DPIV建立的改进图像法（IIM）。设计了水雾粒径测量试验系统,对细水雾进行实时测试,并对比了采用本文算法与直接等效法测试水雾粒径子半径的差异。结果表明：采用本文的IIM得到的测试结果更为准确。通过最小二乘法对粒径分布进行拟合,发现对数正态分布函数和威布尔函数都可以较好地描述粒径分布。     

由季戊四醇合成季戊四硫醇的新方法

以季戊四醇为原料,先合成四对甲苯磺酸季戊四醇酯,然后四对甲苯磺酸季戊四醇酯与硫氰酸钾在N,N-二甲基甲酰胺中加热反应,生成了2,3,7,8-四硫螺[4,4]壬烷,2,3,7,8-四硫螺[4,4]壬烷经四氢化铝锂还原、酸化,得到季戊四硫醇.产物结构经熔点、红外光谱、质子核磁共振谱、拉曼光谱鉴定.     

抗癌新药德氮吡格及其衍生物的定量构效关系

按氢分类的分子电性距离矢量（Hydrogen-association classified molecular electronegafivity-distance vector,H-MEDV）是由4种类型原子间的相互作用得到的一种描述分子二维结构的拓扑描述子.本文根据H-MEDV来研究创新构型抗肿瘤药物德氮吡格（TNBG）及其衍生物活性与其结构之间的关系,利用多元线性回归和逐步回归,建立的4变量模型的相关系数R=0.862.对筛选后建立的模型用留一法交互检验的结果为Rcv=0.713,结果表明模型具有较好的预测能力和稳定性.     

Studies on the Molecular Chain Conformation Stability of Aminated Konjac Glucomannan

Konjac glucomannan （KGM） was aminated by 2-chloroethyl-amine （CEA） as reagent so as to study the influence of concentration of CEA （based on the amount of KGM）, concentration of NaOH, reaction time and temperature on the extent of amination. And the molecular simulation technology was adopted to analyze the conformation stability of aminate （AKGM）. The results indicate that when the amount of CEA is higher, the extent of amination is higher. The optimum concentration of NaOH, reaction time and temperature are 10% NaOH, 70 ℃ and 45 rain, respectively. IR shows KGM is successfully aminated. The conformation of AKGM is in a random clew-like shape.     

Hydrothermal Synthesis and Crystal Structure of One 3D Coordination Polymer of Nickle （II） Achieved from 5-Iodo-isophthalic Acid Ligand

A new coordination polymer [Ni（L）（m-bix）（H2O）]n （1, H2L = 5-iodo-isophthalic acid, m-bix=1,3-bis（imidazol-1-ylmethyl）-benzene） has been synthesized by the hydrothermal method and characterized by IR, elemental analysis, powder XRD and single-crystal X-ray analysis. The crystal is of triclinic, space group Pī with a = 9.1638（3）, b = 10.2319（3）, c = 13.2463（4） ？, α = 80.1710（10）, β = 83.671（2）, γ = 70.3790（10）o,C22H19NiIN4O5, Mr = 605.02, V = 1150.85（6） ？3, Dc = 1.746 g/cm3, F（000） = 600, μ = 2.225 mm-1, S = 1.045 and Z = 2. The final R = 0.0388 and wR = 0.1257 for 5089 observed reflections with I 〉 2σ（I）. In the title complex, the M and P layers are arranged alternately to give a double-layer structure by the symmetry related hydrogen bonds, and these double-layers are further joined together to achieve a 2D supramolecular architecture through I···π interaction involving iodine atoms and imidazole rings. The thermal stability of the title complex was studied by thermal gravimetric （TG） and differential thermal analysis （DTA）.     

Improved device reliability in organic light emitting devices by controlling the etching of indium zinc oxide anode

A controllable etching process for indium zinc oxide （IZO） films was developed by using a weak etchant of oxalic acid with a slow etching ratio. With controllable etching time and temperature, a patterned IZO electrode with smoothed surface morphology and slope edge was achieved. For the practical application in organic light emitting devices （OLEDs）, a sup- pression of the leak current in the current-voltage characteristics of OLEDs was observed. It resulted in a 1.6 times longer half lifetime in the IZO-based OLEDs compared to that using an indium tin oxide （ITO） anode etched by a conventional strong etchant of aqua regia.