应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能关系(X)──磺酰脲分子内旋转通道的分子力学研究

磺酞豚分子是一类极其重要的低毒超高效除草剂，有着十分重要的用途．研究分子的空间结构对于了解分子的构效关系十分重要．最近，我们测定的一系列分子的晶体结构［‘－’1表明，分子1、2、3晶体结构的空间群分别为PZ；儿、Pz、Pz，说明晶体中分别有对称元素（对称面或者对称中心），分子以对映体的形式存在于晶体中．由于磺酸豚分子本身不存在手性原子，由此推断磺酷服分子在晶体中存在的对映异构体是由内旋转阻碍产生的，因而应是构象异构体．本项研究工作的目的是应用分子力学方法，计算阻碍内旋转的能垒，从而找出分子内旋转时的最低…     

A Two-dimensional Lanthanide Coordination Framework with a New Amide-type Tripodal Ligand, 2,2′,2＂-Nitrilotris{[（2′- benzylaminoformyl）phenoxy]ethyl}amine

The La(III) complex with a new amide‐type tripodal ligand,2,2′.2″‐nitrilotris{[(2′‐benzylaminofomyl)‐phenoxylethyl)amine (L), was synthesized and characterized by X‐ray crystallographic analysis. Crystal data: C₄₈H_55.50LaN₇O_18.75, M_r=1169.40, monoclinic. space group, P2₁/n, a= 1.0644(3) nm. b=2.3889(5) nm, c= 2.1917(5) nm, β=90.65°, V=5.573(2) nm³, Z=1, D_c=1.394 g°cm^?3, R₁=0.0487, wR [1>2s?(I)]=0.1266. The results reveal that each La(III) ion binds to 9 oxygen atoms, three of which belong to carbonyl groups from three tripodal ligands and six to three bidentate nitrate groups and a two‐dimensional sheet of 4.8² networks is assembled by metal‐ligand coordination interaction. L, a heptadentate compound, merely acts as a tridentate bridging spacer due to its steric hindrance and links the La(III) ions as three‐connected nodes.     

毛细管离子交换电色谱的分离行为

在离子交换毛细管色谱柱上实施电色谱，并对其分离行为进行了研究，采用７５μｍ（ｉ．ｄ．）２０ｃｍ的毛细管强阳离子交换柱（３μｍ）以ＮａＨ２ＰＯ４－Ｈ３ＰＯ４缓冲液为淋洗剂，紫外柱上检测（２１４ｎｍ）考察了流动相的ｐＨ值，有机改性剂及分离电压等因素对分离的影响，研究表明，不同的ｐＨ溶质的流出次序发生改变，随着有机改性剂含量增加，溶质的保留时间减小，而电渗流却增大，同时，对分离的柱效和方法的重现性进行了     

高效液相色谱法测定精对苯二甲酸中微量杂质

建立了高效液相色谱法（HPLC）同时测定精对-苯二甲酸（PTA）中微量杂质4-羧基苯甲醛（4-CBA）、对-甲基苯甲酸（P-TOL）和苯甲酸（C7H6O2）含量的方法。采用的色谱柱为Shim-PackWAX-1柱，流动相为0.1mol/L NH3H2PO4 6%CH3OH，(pH4.5)，检测波长为254nm。PTA中微量杂质4-CBA、P-TOL和C7H6O2的含量分别为0.59-235.20mg/kg、4.52-392.00mg/kg和0.28-24.55mg/kg时线性关系良好，其线性相关系数分别为0.9998、0.9997和0.9999。苯甲酸加样平均回收率99.03％，RSD0.37％。     

Preparation of HPMC–EA–DMAEMA nanosized latex

Nanosized copolymer latex of hydroxypropylmethylcellulose (HPMC) grafted with ethyl acrylate (EA) and dimethylaminoethyl methacrylate (DMAEMA) has been prepared by acidifying submicron-sized latex particles synthesized by soap-free emulsion graft copolymerization using potassium persulfate (KPS) as initiator. The effects on the diameter of the latex particles of different conditions, for example concentration of DMAEMA, amount of HPMC, and ratio of HCl to DMAEMA for acidification, were investigated. It was found that increasing the mole ratio of HCl to DMAEMA to 1.0 and increasing the DMAEMA content both resulted in a decrease in particle diameter, whereas increasing the amount of HPMC resulted in larger particle sizes. Measurement by dynamic light scattering (DLS) revealed the diameter of the latex particles was >200 nm before acidification and <100 nm after acidification. Evidence of grafting was obtained by use of Fourier transform infrared (FTIR) spectroscopy. Transmission electron microscopy (TEM) was used to characterize the morphology of the copolymer particles before and after acidification.     

环丙烯基自由基H-F力的abinitio研究

环丙烯基自由基是我们熟知的最小环状化合物。人们用不同的理论方法对它进行了预测。一般认为平面构型(D_(3h)对称性)要经受Jahn-Teller畸变以消除π轨道的简并性,畸变过程如图1所示。我们研究了此类三元环自由基引起的键的“弯曲效应”,以便对这类“张力”分子的成键特性及Jahn-Teller畸变、芳香性等给出某些理论信息,探讨其理论计算结果所能阐明的问题。     

Cl/Ag体系研究 Ⅱ.Cl吸附引起的表面结构变化

运用LEED,UPS和HREELS等表面技术研究了氯吸附至(c)阶段的Ag(111)表面结构.结果表明,表面上有三维的AgCl(111)生成,其生长按修正的Stranski-Krastanov模式进行.伴随着AgCI(111)生长的同时,表面上产生缺陷.这种缺陷只有在氯吸附至(c)阶段时表面上形成三维AgCI的过程中才能产生,它一旦在表面上形成后,表面上氯的存在与否对其不产生影响.本文提出了一个(c)阶段时的Cl/Ag(111)体系的结构模型.     

α—h—ANF及其类似物的固相合成及活性研究

由计算机辅助设计.以Fmoc-AA-Pfp为单体,用固相法合成了a-h-ANF及其两种类似物,产率较高.兔心血管收缩试验表明,两种类似物的血管舒张活性均高于a-h-ANF.     

Recyclable,non-leaching antimicrobial magnetic nanoparticles

Recyclable antimicrobial magnetic nanoparticles, Fe₃O₄@P(St-co-AcQAC), were prepared through surfactantfree seeded emulsion polymerization involving a polymerizable, hydrophobic quaternary ammonium compound (QAC). These antimicrobial magnetic nanoparticles demonstrated excellent antimicrobial activities against both Grampositive and Gram-negative bacteria, and can be reused for multiple times.     

流动注入吸附溶出—催化极谱氢波分析痕量铂

本文叙述一种流动注入吸附溶出一催化极谱测定痕量铂的新技术,它集中了溶出法、催化波和流动注入的优点,达到非常高的灵敏度和分析速度。实验给出了最佳载液组成、流速、注入体积、吸附富集电位和吸附时间等因素。本方法成功地进行了多种铂络合物、矿样和生物样品分析。