Synthesis and Crystal Structure of Cadmium（Ⅱ） Complex [Cd（H2O）（CH3OC6H4COO）2]n

1 INTRODUCTION Cadmium (Ⅱ) complexes have been exten- sively studied from both chemical and structural views, mainly due to the capability of cadmium (Ⅱ) (shared by most d10 metal ions) to adopt different modes of coordination determined by the consideration of size, as well as electrostatic and covalent bonding forces[1]. And the field of coordination polymers has witnessed tremendous growth over the last decade[2]. Many coordination polymeric networks have been shown to posses intere…     

超分子三维氢键网络：{[Cu(phen)3](SO4)(H3PCA)2(8H2O)}的晶体结构

A new complex， {[Cu(phen)₃](SO₄)(H₃PCA)₂(8H₂O)}， was synthesized and structurally characterized by single-crystal X-ray analysis. The complex is composed of copper cations， sulfate anions， 1，10-phenanthroline， protocatechuic acid and lattice water molecules. The structure of H₃PCA， SO₄^2- and waters comprises packing of anionic three-dimensional network by hydrogen bonds with cavities. The complex can be considered as a model of host/guest supramolecule. The three-dimensional hydrogen-bonding network is the host species. The Cu(phen)₃²⁺ cations， guest species， occupied the cavities of the host. And the results demonstrate that the form of protocatechuic acid at pH< 1 should be free ligand. CCDC： 191733.     

{[Cu4(nip)4(4，4′-bipy)4(DMF)4]·CH3OH}n配合物的合成与晶体结构

A coordination polymer, {[Cu₄(nip)₄(4，4′-bipy)₄(DMF)₄]·CH₃OH}_n, have been synthesized by the layer method using 5-nitroisophthalic acid (H₂nip), Cu(CH₃COOH)₂ and 4,4′-bipyridine(4,4′-bipy) with three solutions in a marrow tube and structurally characterized by X-ray single-crystal structure analysis. The results indicated that the nip ligand has a μ₂ mono-atomic bridging-monodentate coordination mode and the structure is a two-dimensional network. CCDC: 623420.     

新型微填充柱－毛细管柱二维色谱系统过程的动力学研究

从色谱动力学角度对新型微填充柱－毛细管柱二维色谱系统过程中双柱条件与流出曲线及柱效之间的依赖关系加以系统研究。结果表明：由于双柱条件之间存在关联，双柱系统流出曲线特征与单柱系统存在一定的差异，流出曲线一阶矩和二、三阶中心矩以及双柱系统的柱效皆由预柱和主柱条件综合确定。     

聚合物{[CuII(Hpb) (mal)]H2O}n :单体的量子化学计算和磁性研究

{[Cu^Ⅱ（Hpb）（mal）]H=O}n （Hpb=2-2＇-pyridylbenzimidazole, mal=maleic acid） is a helical chain-like polymer complex. In order to investigate the electronic structure of the complex, the monomer Cu^Ⅱ（Hpb）（mal） was obturated with different functional groups respectively. For these selective segments, the geometry optimizations were conducted by using hybrid DFT （B3LYP）methods to find that the structure obturated with H2O was better consistent with the experiment, and then this model would be used to latter calculations, such as the frontier molecular orbital and the NBO charge population analysis. In addition the magnetic behaviors of this complex were analyzed by experiments and the weak antiferromagnetic couple between copper（Ⅱ） ions was observed. The exchange coupling constant was calculated by DFT based on the spin broken symmetry formalism. The calculated coupling constants were in good agreement with the experimental data.     

用于光催化全解水的二维高分子材料研究进展

通过仿生光合作用将太阳能转化为可储存、可运输的化学燃料是解决全球能源危机和环境问题的有效途径之一。高分子半导体因其电子结构可以简单地从分子水平上进行调控和设计,近几年来在光催化领域展现出广阔的应用前景。由于具有二维平面结构的共轭高分子半导体具有大的比表面积、丰富的表面活性位点和高效的光生电子/空穴分离能力,并且可以方便地形成异质结构等独特的性质,其在光催化分解水领域的应用逐渐引人关注。本文重点介绍了二维高分子半导体在光催化全解水领域的最新研究进展,着重讨论了目前用于调控二维高分子材料能带结构和表面活性位点的方法,并展望二维高分子材料在光催化全解水研究中所存在的机遇和挑战。     

1,2,4-三氮杂苯-(H2O)n复合物氢键相互作用的密度泛函理论研究

用密度泛函理论方法在B3LYP／6—31 G**水平上对1，2，4-三氮杂苯-(H2O)n(n=1，2，3)氢键复合物的基态进行了结构优化和能量计算，结果表明复合物之间存在较强的氢键作用，所有稳定复合物结构中形成一个N…H--O氢键并终止于弱O…H—C氢键的氢键水链的构型最稳定．同时，用含时密度泛函理论方法(TD—DPT)在TD—B3LYP／6—31 G**水平上计算了1,2，4-三氮杂苯单体及其氢键复合物的单重态第-1(n，π*)垂直激发能．     

聚合物异核交叉弛豫及二维NOE谱

The heteronuclear cross-relaxation rates in polymers were determined by selective and conventional ~(13)C spin-lattice relaxation experiments, the proton-carbon distances were calculated by the theoretical formula, and two-dimensional NOE spectra of the polymers were also measured. The results showed that (1) the measured proton-carbon distances coincide with the distances from molecular models, (2) there is the observable dipolar cross-relaxation effect between the quaternary carbons and their neighboring protons, and (3) the optimum mixing times depend on the relaxation properties of the proton and carbon.     

选择性远程DEPT NMR技术用于萜类生物碱的结构测定

从中草药勒党根茎中分离出二个化合物, 其一为已知的萜类生物碱culamtraramine, 其二为它的差向立体异构体, 为新化合物, 定名为isoculantraramine。用选择性远程核磁共振技术测定了它们的结构。