苯并三氮唑(BTA)在青铜文物缓蚀中的反应活性探讨

苯并三氮唑(BTA)作为性能优异地金属和气相防腐缓蚀剂而被广泛地应用到青铜保护.采用密度泛函理论(DFT)、概念DFT活性指数和Multiwfn波函数分析法等现代量子化学工具,计算和分析了BTA及高聚物膜[BTA-Cu(Ⅰ)]n中BTA-Cu(Ⅰ)单元的反应活性位点、反应前后前线轨道能和BTA分子反应结构;发现BTA和Cu(Ⅰ)可以发生成键反应,形成的高聚物膜[BTA-Cu(Ⅰ)]n较BTA单独分子在化学键长、键角和UV-Vis吸收峰上有明显地变化,并且从概念DFT的活性指数(主要为μ,η,ω,ΔEn,ΔEe)比较中发现,BTA-Cu(Ⅰ)的亲电性和亲核性较BTA有所增加,并计算了BTA-Cu(Ⅰ)单元分子间的相互作用能。     

流动注射-电化学发光法测定煤灰中痕量钼(Ⅵ)

基于钼(Ⅵ)在-0.60V(vs.Ag/AgCl)电位下在线还原为钼(Ⅲ),且在碱性条件下钼(Ⅲ)与鲁米诺发生化学发光反应,据此提出了流动注射-电化学发光法测定煤灰中痕量钼(Ⅵ)的方法。钼(Ⅵ)的质量浓度与化学发光强度的增加值在5.0×10-7～5.0×10-4g.L-1范围内呈线性关系,检出限(3s/k)为5×10-8g.L-1。对1.0×10-6g.L-1钼(Ⅵ)标准溶液进行11次测定,测定值的相对标准偏差为2.6%。方法可用于煤灰中痕量钼(Ⅵ)的测定,测定值与国标方法测定值相符。     

Crown ether-appended Fe (III) porphyrin: Synthesis, characterization and catalytic oxidation of cyclohexene with molecular oxygen

A new crown ether appended Fe(Ⅲ) porphyrin complex was prepared by sulfuryl chloride appended benzo-15-crown-5 to the meso position of meso-5,10,15,20-tetra(4-hydrophenyl)porphyrin,and it was applied to catalytic oxidation of cyclohexene with molecular oxygen without reductant,showing a remarkable catalytic activity(conversion is up to 94%) and selectivity for 2-cyclohexen-1-ol(73%).     

一类具有时滞的金融系统的稳定性

首先建立了一类具有时滞的金融模型,该模型以累计利润额为关键因素,接着以τ为参考元素研究了该模型的稳定性及Hopf分叉.发现当τ变化时,该系统的稳定性会发生变化,该模型会在某一确定值处出现Hopf分叉.最后用中心流形定理和规范型方法研究分叉周期解的稳定性.     

[3, 3] Padé approximation method for solving space fractional Fokker–Planck equations

The fractional Fokker–Planck equation has been used in various areas of engineering and physics. In this paper, we proposed a novel numerical scheme for solving the space fractional Fokker–Planck equation with the help of the [3, 3] Padé approximation. It is proved that the numerical method is unconditionally stable in view of the matrix analysis method. Finally, a numerical example is proposed to prove the effectiveness of the numerical scheme.     

Synthesis,Crystal Structure,Photoluminescent, and Electrochemical Properties of a Novel 2-D silver(I) Coordination Polymer with 1H-1,2,4-Triazole-1-Methylene-1H-Benzimidazole-1-Acetic Acid

Abstract  

A new Ag(I) complex [AgL]_n (HL = 1H-1,2,4-triazole-1-methylene-1H-benzimidazole-1-acetic acid) was synthesized, and characterized by elemental analysis, IR spectra. The X-ray crystal structure of the complex was determined. The complex crystallizes in the Monoclinic system, space group p2(1)/n with a = 10.418(4) ?, b = 8.526(3) ?, c = 14.319(5) ?, β = 105.700(5)°, V = 1224.3(8) ?³, Z = 4. The complex has two-dimensional motif. The complex and free ligand display photoluminescence at room temperature. A quasi-reversible redox couple for the complex is observed.     

双功能化合物-二氯荧光素二丙烯酸酯的合成与生物活性

荧光素主要用于生物细胞染色。本文合成了二氯荧光素二丙烯酸酯,并用元素分析,核磁共振,红外、紫外、荧光光谱进行表征,考察发现它对人体外培养肿瘤细胞L1210有很强的瞬时杀伤作用;对人体胃腺癌(SGC 7901)细胞增殖有很强的抑制作用;并可用于鉴定蚕豆花粉细胞的生活力和生活状态。1　实验部分1 1　试剂与仪器荧光素(上海医药化工试剂采购供应站)、丙烯酸、氯化亚砜(A R)。细胞由中科院上海药物研究所提供。意大利1106型元素分析仪,NICOLETFT IR170SX型IR仪(KBr压片),FT Ac80型核磁共振仪,KOFLER熔点仪(温度计未校正)。1 2　…     

4-羟基苯甲酰肼的红外光谱研究

基于密度泛函理论(Density functional theory,DFT)B3LYP/6-311+G(d,p)及二级微扰理论(Second-order Mller-Plesset,MP2)MP2/6-311+G(d,p)对4-羟基苯甲酰肼分子进行了构型优化,得到了该分子的稳定几何构型,在此基础上对其频率进行了计算和指认,与4-羟基苯甲酰肼的实验谱图比较分析发现,真空分子的羟基、胺基及CH的特征振动频率与实验值相差较大。因此在单晶数据的基础上,增加一个氨气分子,模拟相邻分子对该分子的影响,MP2的计算结果表明,羟基的振动频率与实验值吻合很好,说明相邻分子之间的相互作用不能忽略以及MP2理论在解释该类分子的振动光谱方面具有较高的可靠性。     

Orbital Stability of Periodic Peakons to a Generalized μ-Camassa–Holm Equation

In this paper, we study the orbital stability of the periodic peaked solitons of the generalized μ-Camassa–Holm equation with nonlocal cubic and quadratic nonlinearities. The equation is a μ-version of a linear combination of the Camassa–Holm equation and the modified Camassa–Holm equation. It is also integrable with the Lax-pair and bi-Hamiltonian structure and admits the single peakons and multi-peakons. By constructing an inequality related to the maximum and minimum of solutions with the conservation laws, we prove that, even in the case that the Camassa–Holm energy counteracts in part the modified Camassa–Holm energy, the shapes of periodic peakons are still orbitally stable under small perturbations in the energy space.     

功能层厚度对叠层有机电致发光器件出光性能影响的数值研究

功能层厚度是影响有机电致发光器件出光效率的主要因素之一,故获得不同功能层厚度对器件出光特性的影响规律是制备高性能器件的重要基础. 本文基于薄膜光学原理、电偶极子辐射理论及Fabry-Pérot微腔原理,建立了结构为glass/ITO/N,N0-bis（naphthalen-1-yl）-N,N0-bis（phenyl）-benzidine（NPB）/tris（8-hydroxyquinoline）aluminum（Alq₃）/molybdenum trioxide（MoO₃）/NPB/Alq₃/Al的叠层有机电致发光器件的光学模型,系统地研究了各个功能层厚度对叠层有机电致发光器件出光强度的影响,得到了功能层厚度对器件出光强度影响的规律. 该模型的建立与所获得的结果可对深入了解叠层有机电致发光器件的工作机理以及制备高性能的器件提供一定的帮助. 关键词： 叠层有机发光器件 出光特性 厚度 数值研究