（S）-噻吗洛尔半水合物的合成及表征

为了开发β受体阻断剂新药（S）-噻吗洛尔半水合物，采用3-吗啉-4-氯-1，2，5-噻二唑为起始原料，经水解反应得到中间体1（3-吗啉-4-羟基-1，2，5-噻二唑）。中间体1与R-环氧氯丙烷发生醚化反应，经后处理及重结晶得到中间体2 {（R）-4-［4-（环氧乙烷-2-基甲氧基）-1，2，5-噻二唑-3-基］吗啉}。中间体2经胺化反应、马来酸成盐及重结晶得到（S）-马来酸噻吗洛尔。（S）-马来酸噻吗洛尔经游离、纯水转晶得到符合药典标准的（S）-噻吗洛尔半水合物，总收率14.05%且e.e.值为99.66%。最终成品经IR、1H-NMR、13C-NMR、MS、TGA、DSC表征，并优化各步反应条件。结果表明:以三乙胺为醚化反应缚酸剂75 ℃反应最佳；以乙醇为胺化反应溶剂46 ℃反应16 h最佳；S-噻吗洛尔的转晶拆分以水作溶剂，比传统不对称合成工艺安全稳定，操作简单，适合工业化生产。     

单次反射ATR-FTIR红外光谱法在涂膜表面成分分析中的应用

运用傅里叶变换衰减全反射红外光谱法(ATR-FTIR)中的单次反射法对水性偏氯乙烯-丙烯酸酯共聚物薄膜进行辅助定性研究,考察了具有不同偏氯乙烯单体含量的共聚物薄膜的红外谱图变化。同时运用单次反射ATR-FTIR法对施工现场取回的红色脱落涂膜进行定性分析。     

Energy Band-gap Calculation of d-Ta2O5 Using sX-LDA and B3LYP Methods

The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3 LYP and s X-LDA methods. The results showed that both s X-LDA and B3 LYP techniques reveal the indirect semiconductor nature of δ-Ta2O5, whereas the obtained value of energy band-gap is much higher than previous theoretical reports but closer to the experimental data. The optical bandgap of δ-Ta2O5 is expected to originate from the O 2p→Ta 5d transition which may benefit from the d-s-p hybridization.     

Highly active sites of low spin FeⅡN4species:The identification and the ORR performance

Over recent years,catalytic materials of Fe-N-C species have been recognized being active for oxygen reduction reaction(ORR).However,the identification of active site remains challenging as it generally involves a pyrolysis process and mixed components being obtained.Herein Fe₃C/C and Fe₂N/C samples were synthesized by temperature programmed reduction of Fe precursors in 15%CH₄/H₂and pure NH₃,respectively.By acid leaching of Fe₂N/C sample,only single sites of FeN₄species were presented,providing an ideal model for identification of catalytic functions of the single sites of FeN₄in ORR.A correlation was conducted between the concentration of Fe^ⅡN₄in low spin state by Mossbauer spectra and the kinetic current density at 0.8 V in alkaline media,and such a structure-performance correlation assures the catalytic roles of low spin Fe^ⅡN₄ species as highly active sites for the ORR.     

铜渣改性制备多孔硅酸盐负载微纳米零价铁及其去除废水中的Cr(VI)

本研究以铜渣为原料，通过碳热还原法制备多孔硅酸盐负载型微纳米铁（简称微纳米铁），用于去除废水中的Cr（VI）。研究了微纳米铁的制备条件和废水降解条件对去除Cr（VI）的影响，并探究了相关的反应机理。结果表明，在焙烧温度为1 150℃、焙烧时间为40 min、煤用量为25%的条件下制备的微纳米铁去除Cr（VI）的效率最高。扫描电子显微镜和能谱分析表明，铜渣还原焙烧后形成多孔结构，硅酸盐孔洞表面镶嵌大量纳米级至微米级零价铁颗粒。增加微纳米铁的用量、提高废水温度和降低溶液的初始pH值，可以提高Cr（VI）的去除率。在微纳米铁用量为1 g/L、废水温度为27℃、初始pH为3的条件下，处理浓度为10 mg/L的废水，反应2.5 min即可去除100%的Cr（VI）。机理分析表明，微纳米铁与Cr（VI）发生了氧化还原反应，Cr（VI）被还原生成Cr（Ⅲ）并被矿化为铬铁矿。      

基于Multisim 10的4路循环LED灯的仿真与制作

本文基于Multisim 10仿真软件,利用计数器74LS163及集成双向移位寄存器74LS194实现了4路循环LED灯的设计、仿真与制作。     

反式-1,4-聚异戊二烯的老化行为及分子模拟研究进展

概述了反式-1,4-聚异戊二烯(TPI)老化行为的研究进展,介绍了TPI的老化类型及部分老化机理,探讨了分子模拟技术在研究TPI老化过程中微观结构的优势,综述了分子模拟方法在老化机理研究方面的应用,并提出了发展建议。