Synthesis and Crystal Structure of N-Benzyl-N＇-（2-pyridyl）urea and Its Mononuclear Cu（Ⅱ） Complex

A new ligand of N-benzyl-N＇-（2-pyridyl）urea L and its self-assembly product with CuCl2, [Cu（Ⅱ）LCl2]∞ 1, have been synthesized and structurally characterized by IR, 1H NMR and single-crystal X-ray diffraction analysis. In the structure of L, the urea groups adopt Z,E conformation to form dimers through intermolecular hydrogen bonds; while in complex 1, it assumes Z,Z conformation to fit for the coordination sphere of the Cu（Ⅱ） ions. The coordinated units are connected through intermolecular N-H...Cl hydrogen bonds to form an extended 2D framework. Finally, a 3D structure is obtained via π-π stacking interactions between pyridyl rings     

A novel five-coordinated silver complex {[Ag(HPPz)4(NO3)](NO3)4} [PPz=trans-2-(2-phenylethenyl)pyrazine]: Self-assembly of supramolecular architecture based on anions

The title complex {[Ag(HPPz)₄(NO₃)](NO₃)₄}, 1, has been prepared from the reaction of trans-2-(2-phenylethenyl)pyrazine (PPz) with AgNO₃ at room temperature in 10% HNO₃ and structurally determined by single-crystal X-ray diffraction analysis. The result shows that the Ag^I center is five-coordinated with one anion and four mono-protonated HPPz⁺ ligands. The anions display versatility not only participating in coordination, but also linking the HPPz⁺ ligands by electrostatic and hydrogen bond interactions. The final framework can be considered as a 3D supramolecular architecture built up by the self-assembly of the building blocks ([Ag(HPPz)₄(NO₃)]³⁺, ), driven by diverse interactions based on the anions.     

微波法高度分散CuCl2-β沸石上CO吸附的IR光谱研究

近年来, 人们发现含铜沸石对NO和CO等有害气体的直接分解具有较高的活性和较好的稳定性[1～3]. 催化剂的活性与其铜含量密切相关, 而由传统离子交换法制得的沸石催化剂中铜含量较低, 且受沸石骨架中铝含量的限制[4]. 直接固态离子交换法是将金属离子引入沸石中的有效途径[5～7]. 本文采用微波法制备了CuCl2高度分散的β沸石, 用XRD和29Si MAS NMR对催化剂进行了表征, 并以CO吸附IR光谱法考察了CuCl2在β沸石中的扩散机理.     

单晶和孪晶的Zn0.96Co0.04O稀磁半导体薄膜的制备与研究

采用分子束外延技术分别在不同晶面的蓝宝石（sapphire Al₂O₃）基片上制备了沿c轴生长的Zn_0.96Co_0.04O稀磁半导体薄膜.发现在Al₂O₃（1120）晶面（a面）上薄膜是二维层状外延生长的高质量单晶薄膜,而在Al₂O₃（0001）晶面（c面）上薄膜却具有有趣的孪晶结构,部分区域相互之间有一个30°的面内转动来减少和基片之间的失配度.在孪晶薄膜中存在的这些相互旋转形成的区域界面上会引起载流子强烈的散射作用,导致载流子迁移率的下降和平均自由程的缩短.利用X射线吸收精细结构技术证明了无论单晶还是孪晶的Zn_0.96Co_0.04O薄膜中所有的Co都以+2价替代进入了ZnO的晶格,而没有形成任何杂相.而对其磁性研究发现,孪晶的薄膜样品比高质量的单晶薄膜样品具有大得多的饱和磁矩.这充分说明孪晶薄膜中的铁磁性来源与缺陷有关.我们还对铁磁性耦合机制进行了探讨. 关键词： Co掺杂ZnO 稀磁半导体 X射线吸收精细结构 单晶和孪晶薄膜     

O+HCl→OH+Cl反应的立体动力学的准经典轨线研究

运用准经典轨线方法, 基于Peterson从头计算势能面对O+HCl→OH+Cl反应的立体动力学性质进行了研究. 讨论了在31.77和51.04 kJ/mol两种碰撞能情况下极化依赖的微分反应截面(2π/σ)(dσ₀₀/dω_t), (2π/σ)(dσ₂₀/dω_t), (2π/σ)(dσ₂₂₊/dω_t)和(2π/σ)(dσ_21-/dω_t)以及描述k-j′两矢量相关和k-k′-j′三矢量相关的分布函数P(θ_r)和P(φ_r). 计算得到的P(θ_r)分布表明, 产物分子的转动角动量j′具有强烈的取向分布, 并且产物转动角动量的取向效应对散射能的变化比较敏感. 而P(φ_r)的分布表明, 产物分子虽然具有沿着y轴的取向效应, 但是没有明显的定向效应.     

脉冲式棘齿势场作用下囚禁离子的规则与混沌运动

考虑赝势近似下囚禁于Paul阱中的单离子与由脉冲式双激光驻波构成的棘齿势场的相互作用.应用积分方程方法得到系统的经典运动精确解，通过数值方法作出相空间轨道并计算由平均速度定义的流，结合分析与数值结果研究囚禁离子的规则与混沌运动特性.与单驻波型激光脉冲情形相比，发现两个重要的棘齿效应：一是脉冲式棘齿势场的作用导致参数空间混沌区域的改变，从而适当调节第二驻波参数，可使离子的规则运动变为混沌运动，或者混沌运动变为规则运动；二是通过分析平均流随激光参数的变化，发现棘齿势场的介入能使囚禁离子作平均意义下的单向输运，随着势场强度增加到混沌区域，流的强度明显减小并改变方向，系统进入混沌运动. 关键词： 脉冲式棘齿势 囚禁离子 混沌 输运     

Analyses of Relativistic Optical Potential for Medium Energy Proton

The influence of the parameters of the relativistic optical potential on the nucleon scattering properties,such as cross sections,angular distributions and spin observables etc.,is studied based on a set of global Dirac phenomenological optical potentials.It is shown that,in contrast with the case at low energies.the total scattering cross sections vary slowly as the energy and weakly depend on the potentials at E_p<200MeV.The differential cross sections and spin observables depend not only on the volume integrals of the optical potentials,but also on their strengths and shapes.The applicability of the relativistic microscopic optical potentia based on Walecka model in the medium energy region is also discussed in this paper.     

F-对沸石分子筛双四元环影响的量子化学计算

采用PM3量子化学计算方法研究了沸石分子筛及无机微孔晶体结构中双四元环内含F^-及不含F^-的8种模型簇的几何结构、电子结构以及稳定性,考察了F^-对双四元环结构和性质的影响,发现F^-的存在依次增强了纯硅、磷铝和磷镓双四元环的稳定性,而降低了硅铝的稳定性,F^-在双四元环中所处位置的计算值与实验晶体数据基本吻合.