卡宾与醚C-H键插入反应的理论研究(Ⅲ)--CX2(X=H, F, Cl)与甲乙醚C-H键插入反应

用量子化学从头计算方法在MP2/6-31G(d)水平上研究了CX2(X=H, F, Cl)与甲乙醚的C-H键插入反应. 在甲乙醚的 3个不同的C-H键(即甲基中α-C-H键, 乙基中α-C-H键和β-C-H键)上, 反应势垒分别为123.8, 32.5, 157.3 kJ/mol(X=Cl)和254.3, 130.0, 304.2 kJ/mol(X=F). 亚甲基与毗邻氧原子的各C-H键插入反应没有势垒, 与乙基中β-C-H键插入势垒仅3.4 kJ/mol. 甲乙醚中乙基α-C上的C-H键最有利于CX2的插入, 甲基上的C-H键次之, 乙基β-C上的又次之.     

关于一种相对域的素理想分解

主要讨论了代数域的扩张平稳之前与扩张平移之后的分解各间的关系问题,以及素理想分解问题,改进了文「３」的结果。     

关于W．Y．Velez猜想

设F为域,ψ为F的秩为1的非平凡,非阿基米德赋值,r为与其相对应的赋值环,p为r的极大理想,本文讨论了F的m次根扩张中的素理想分解问题,当基域中含有m次本原单位根时,完全解了W．Y．Velez问题。     

仪器分析课程中研究型教学初探

探索了应用化学专业的仪器分析课程的研究型教学模式。在师资建设、教学内容设计、教学方法和实验课设计等方面进行了尝试。     

Production rates of cosmogenic nuclei on the lunar surface

A physical model for Geant4-based simulation of the galactic cosmic ray (GCR) particles' interaction with the lunar surface matter has been developed to investigate the production rates of cosmogenic nuclei. In this model the GCRs, mainly very high energy protons and α particles, bombard the surface of the Moon and produce many secondary particles, such as protons and neutrons. The energies of protons and neutrons at different depths are recorded and saved as ROOT files, and the analytical expressions for the differential proton and neutron fluxes are obtained through the best-fit procedure using ROOT software. To test the validity of this model, we calculate the production rates of the long-lived nuclei ¹⁰Be and ²⁶Al in the Apollo 15 long drill core by combining the above differential fluxes and the newly evaluated spallation reaction cross sections. Our numerical results show that the theoretical production rates agree quite well with the measured data, which means that this model works well. Therefore, it can be expected that this model can be used to investigate the cosmogenic nuclei in future lunar samples returned by the Chinese lunar exploration program and can be extended to study other objects, such as meteorites and the Earth's atmosphere.     

有限簇伪压缩映象和单调映象广义迭代法的强收敛性

在Hilbert空间中,建立了一个关于有限簇伪压缩映象和单调映象的广义迭代方法,并在更弱的条件下证明了该方法所产生的序列强收敛到连续伪压缩映象不动点集和变分不等式解集的某个公共元.     

石油组分及其模型化合物的超分子化学作用

原油是最复杂的化学体系之一,人们对原油这种复杂的胶态分散体及其稳定性的研究兴趣与日俱增,尤其是与石油稳定性密切相关的沥青质超分子聚集体。但人们对形成沥青质超分子聚集体的主要作用力长期以来颇有争议。本文重点介绍了石油组分及其模型化合物在溶液中形成超分子聚集体的超分子化学作用研究进展。通过实验方法和理论计算证明沥青质聚集体是沥青质分子间通过氢键、π-π堆积、偶极-偶极相互作用等多种分子间弱相互作用力协同作用形成的热力学稳定结构;合成具有沥青质结构特点的纯化合物,研究它们在溶液中的行为,是提高对沥青质在液态相中自缔合行为认识的有效方法;结合现阶段的研究状况,对石油组分模型化合物的超分子化学作用研究的发展前景进行了展望。     

咪唑基介孔有机硅材料固载磷钼酸催化剂的制备及烯烃环氧化性能

以含有咪唑阳离子的周期性介孔有机硅（PMO-ILs）材料为载体,制备了一类固载化磷钼酸（PMA）多相催化材料（PMA@PMO-ILs）,并采用N₂吸附-脱附实验、X射线衍射、原子吸收光谱、差热-热重分析、红外光谱、紫外光谱及固体核磁共振技术研究了材料的结构及物理化学性质. 结果表明,磷钼酸通过静电相互作用被成功固载到PMO-ILs载体表面和孔道中,且在制备过程中磷钼酸及载体基本结构均未发生变化. 反应结果表明,PMA@PMO-ILs材料在以叔丁基过氧化氢为氧化剂的环辛烯环氧化反应中表现出一定的催化活性和很高的选择性. 中断实验结果表明,催化剂的主要活性中心在反应过程中未发生明显流失,且催化剂经多次循环使用后活性及选择性基本保持不变. PMO-ILs中大量的咪唑阳离子能有效稳定磷钼酸阴离子,使该催化材料表现出良好的稳定性.     

Optimal Truncation in Ionization of hydrogen by Electron Impact

An analytic expression for the ionization amplitude of hydrogen by electron impact is found to contain a polyno-mial by an optimal truncation in an asymptotic series and a convergent series. The ionization amplitude, i.e., the transition matrix element on the energy shell, is decomposed into two parts: the structure-scattering factor and correlation factor, based on an approximation of the projectile plane wave in coplanar asymmetric geometries.The contribution of these factors to the triple differential cross section is evaluated using the method of optional truncation of asymptotic and convergent series.     

Synthesis and Crystal Structure of Palladium(Ⅱ) Complex with 2,2’-Bipyridine-3,3’-dicarboxylic Acid

1 INTRODUCTION As the first inorganic antitumor complex[1], cis- platin (cis-DDP) possesses prominent therapeutic ef- fect for encephaloma, lung cancer and several kinds of genital system tumors[2]. However, cis-DDP has toxic side-effect to a larger extent. Especially due to its damage to kidney, the dose is strictly limited[3]. Therefore, other Pt(II) complexes including carbon- platin were developed[4]. Pd(II) complex is struc- turally similar to Pt(II) complex, so the antitumor …