丁二酸脱水制备丁二酸酐的微观反应机理研究

丁二酸脱水法是工业生产丁二酸酐的方法之一. 用量子化学密度泛函理论(DFT)对该反应的微观机理进行了详细研究, 得到了该反应的微观过程. 根据计算和分析可知: 丁二酸脱水制备丁二酸酐的微观反应途径为IM1→TS1→IM2→TS2→IM3→TS3→P＋H₂O, 在反应过程中IM3为氢键复合物, 整个反应的速控步为IM3→TS3→P＋H₂O, 其所需活化能为167.17 kJ/mol.     

Synthesis and Characterization of a Noncovalently Linked Porphyrin-[1,2-(1-acridin-10′-yl-2-aza-2-methylprop-1,3-ylene)-fullerene]Dyad

1,2-(1-Acridin-10'-y1-2-aza-2-methylprop-1,3-ylene)fullerene was synthesized firstly and characterized byUV-Vis,~1H NMR,~(13)C NMR and electrospray ionization mass spectroscopy,which is capable of forming a stablecomplex with zinc tetraphenylporphyrin via the axial ligafion.The steady state fluorescence studies show efficientquenching of the zinc tetraphenylporphyrin emission upon axial coordination of acridine attached to C_(60).     

CH3CF2O2与HO2自由基反应机理的理论研究

用密度泛函理论(DFT)的B3LYP方法，在6-311G、6-311+G(d)、6-311++G(d, p) 基组水平上研究了CH₃CF₂O₂与HO₂自由基反应机理. 结果表明, CH3CF₂O₂与HO₂自由基反应存在两条可行的通道. 通道CH3CF₂O₂＋HO₂→IM1→TS1→CH₃CF₂OOH＋O₂的活化能为77.21 kJ•mol^－1，活化能较低，为主要反应通道，其产物是O₂和CH₃CF₂OOH. 这与实验结果是一致的；而通道CH₃CF₂O₂＋HO₂→IM2→TS2→IM3→TS3→IM4＋IM5→IM4＋TS4→IM4＋OH＋O₂→TS5＋OH＋O₂→CH₃＋CF₂O＋OH＋O₂→CH₃OH＋CF₂O＋O₂的控制步骤活化能为93.42 kJ•mol^－1，其产物是CH₃OH、CF₂O和O₂. 结果表明这条通道也能发生，这与前人的实验结果一致.     

半晶化双螺旋介孔MnO2的合成和电化学性质

Mesoporous silica KIT-6 has novel three-dimensional gyroidal channel structure, space group of 1a-3d, and ordered tunable pores up to 10 nm. In this paper, such mesostructured silica was employed as hard template to prepare semicrystalline gyroidal mesoporous MnO2. The structure was investigated by XRD, TEM and HRTEM, and found to be of high quality 1a-3d symmetry, in good accordance with the template structure. The material has a BET surface of 118 m2·g^-1 and pore volume of 0.35 cm3·g^- 1 after eliminating template. Mesoporous MnO2 has shown good electrochemical property as supercapacitor material in 1 mol·L^-1 Na2SO4 and 1 mol·L^-1 LiClO4 solutions, but interesting pseudocapacitance behavior was observed in the case of 6 mol·L^-1 KOH. It was found that mesoporous MnO2 performed stable reversible electrochemical behavior with capacitance of 220 F·g^-1 in a potential range of -0.1-0.55 V vs. Hg/HgO in alkaline solution, demonstrating that it is a promising novel electrode material for the fabrication of electrochemical capacitors.     

卜啉与1,2-(1-吖啶-10’-基-2-氮-2-甲基-环丙-1,3-基)富勒烯非共价体的合成与表征

1,2-（1-Acridin-10＇-yl-2-aza-2-methylprop-1,3-ylene）fullerene was synthesized firstly and characterized by UV-Vis, ^1H NMR, ^13C NMR and electrospray ionization mass spectroscopy, which is capable of forming a stable complex with zinc tetraphenylporphyrin via the axial ligation. The steady state fluorescence studies show efficient quenching of the zinc tetraphenylporphyrin emission upon axial coordination of acridine attached to C60.     

Geometrical Realization of Low-Dimensional Complete Intersections

This paper aims to give some examples of diffeomorphic (or homeomorphic) low-dimensional complete intersections, which can be considered as a geometrical realization of classification theorems about complete intersections. A conjecture of Libgober and Wood (1982) will be confirmed by one of the examples.     

一种新的基于系数矩阵的量子无线广域网桥接方案

本文提出了一种新的网络纠缠桥接方案,利用量子纠缠交换技术,在任意贝尔态的基础上实现量子链路的构建,通过定义一组系数矩阵,使目的节点可直接获得所需的恢复操作,更方便地实现初始态的重建,并对更为一般的n跳通信情况进行了研究,解决了远距离的量子信息传输的问题.     

Ce0.8Gd0.2O1.9固体电解质膜的制备

以硝酸铈和氧化钆为前驱物,采用凝胶浇注工艺合成了钆掺杂氧化铈（Ce0.8Gd0.2O1.9,简称GDC）粉体。然后用流延工艺制备了GDC固体电解质薄膜,采用DTA－TG,XRD,TEM等方法研究了粉体的相形成,粒度等与合成工艺的关系,通过密度测定及显微组织观察等技术研究了流延生坯的烧结性能。借助交流阻抗谱仪对所制备的GDC电解质膜的电导率进行了测量。结果表明,采用本实验的凝胶浇注方法,在700℃温度下煅烧干凝胶,即可制备出纯度高,组成均匀,相结构完整,纳米粒度的GDC粉体。而且所得粉体具有较高的烧结活性,其流延生坯经1450℃烧结后的相对密度可达95％以上,所得GDC电解质膜在700℃空气中的氧离子电导率可达4.6S/m.     

托卡马克等离子体平衡的数值研究

为了计算HT-7U超导Tokamak平衡场系统物理参数,保证工程设计的可靠性,推广并改进了计算等离子体平衡的程序EQ,并与美国GA的平衡反演程序EFIT作了校核.     

5—（2—苯并噻唑偶氮）—8—氨基喹啉作为镍的光度分析试剂及应用研究

研究了新试剂 5- (2 -苯并噻唑偶氮 ) - 8-氨基喹啉与镍的显色反应。在弱碱性介质中 ,阳离子表面活性剂溴化十六烷基三甲基铵存在下 ,试剂与镍形成 3∶ 1的蓝色配合物 ,其最大吸收波长位于 61 0 nm处 ,表观摩尔吸光系数为 1 .2 6× 1 0 5L· mol-1· cm-1,镍的浓度在 0～ 8.0μg/2 5ml范围内 ,符合比耳定律。应用于铝合金中微量镍的测定 ,获得了满意的结果。