配位体

As a complicated multidentate ligand, theβ-diketone ligands and their derivatives have played a significant role in the realm of modern coordination chemistry, crystal engineering, supramolecular chemistry and biomedicine.

β-二酮类衍生配体作为一种优良的含氧配体，一直以来都是现代配位化学、晶体工程和材料科学、超分子化学、生物医学等领域的研究热点之一。

By applying density functional theory, the relationships between the electron structures and the complexation of the two types of bis-β-diketone ligands (dithiol-γ-linked or alkyl-γ-linked) were investigated, based on the polarized continuum model of the self-consistent reaction field. Using the model B3LYP/6-31G**, the geometries of the ligands were optimized and the electron structure changes calculated.

基于自洽反应场中的极化连续介质模型，采用密度泛函理论B3LYP/6-31G**计算了以二硫醚和芳环为桥基的两类双β-二酮配体的空间构型和电子结构，结合其配合物晶体结构数据，研究配体分子电子结构与配位性的关联性。

Each Ln ion adopts a dodecahedron coordination environment with eight coordinated oxygen atoms from two terminal monodentate coordinated FcC6H4COO- units, two terminal monodentate coordinated H2O molecules, and fourμ_2-η~2--OOCH_4C_6Fc units.

稀土离子都是八配位的三角十二面体构型，其中两个来自单齿配位的FcC6H4COO-，两个来自配位的水分子，四个来自双齿桥联的μ_2-η~2--OOCH_4C_6Fc。

However, the formation of metal chelation at one or two side of biphenyl resulted a pair of enantiomers of monometallic or bimetallic complexes. Moreover, if the coordinating groups have chiral element (e.g., chiral oxazolines), the diastereomeric metal complexes will be formed.

而且，如果配位基团上带有手性元素，它们跟金属配位后得到一对非对映异构体，由于手性元素的影响，形成这一对非对映异构体的能量是有差异的。

The analysis results of crystal structure shows that the stoichiometric mononuclear Ni complex molecule C(subscript 37.5H45Cl2N10O12Ni was composed of two mononuclear Ni complex units {Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5, Ni coordinated to the ligand to form hexacoordinated distorted octahedral configuration, and the orbital contribution and atomic net charge results has provided a good testimony for the coordinated condition in the crystal structure.

晶体结构分析表明，Ni单核配合物的化学经验式C37.5H45Cl2N10O12Ni的单胞中含有两个配合物分子{Ni[C35H33N10O](ClO4)2(CH3OH)2.5(H2O)0.5}，Ni与配位原子形成六配位的扭曲八面体结构。ab从头算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符。

In most of cobalt coordination polymers, Co ions are six-coordinated in an octahedral symmetry, whereas five-coordinated ones are seldom.

在大多数的钴配位聚合物中，Co离子是六配位八面体对称性，然而五配位的很少。

There exists isomorphous replacement in the rutile structure, and the most prominent feature is the average content of oxides, being 1.22%, 0.39%, 0.35% and 0.22% for V 2O 5, Fe 2O 3, ZnO and CuO respectively. They substitute Ti 4+ in octahedra. The valence of V is 5, and its polyhedron is trigonal bipyramid, which causes the lattice distortion, breaks the raw octahedron symmetry into square bipyramid, and produces the microstrains in the structure.

天然含钒金红石平均含V2O5可达1.22％，Fe2O30.39％，ZnO0.35％，CuO0.22％，这些金属离子可替代八面体中Ti^4 。V以5价形式存在，配位多面体呈三方双锥，其在晶格内部对Ti的替代导致晶格畸变，打破了配位多面体原有的八面体对称而呈四方双锥的几何形态，并产生结构微应力。

The endocyclic Sn atoms exist in a distorted triginal bipyramidal geometry with the coordination number of 5. The exocyclic Sn atoms form 6 significant bonds and exist in a distorted octahedron geometry.

化合物12的X衍射单晶测定表明，化合物是以Sn2O2四元环为中心的中心对称二聚体结构、内环锡为5配位的畸变三角双锥结构、外环锡为6配位的畸变八面体结构。

Mn(H_3biim)_2_2Cl_2 and Cd(H_3biim)_2_2Cl_2 have been synthesized from H_2biim, their structures were determined by X-ray crystallography. The two complexes have similar structures and both are neutral compounds. One N atom in H_2biim is protonated, forming a H3biim+ cation. The later is an unidentate ligand, the central metal, Cd or Mn is six coordinated and adopts a distorted octahedral environment.

合成了联咪唑锰配合物Mn(H_3biim)_2_2Cl_2和联咪唑镉配合物Cd(H_3biim)_2_2Cl_2，晶体结构表明这两个配合物结构相似，均为中性化合物，联咪唑的一个氮原子被质子化，形成一价阳离子(H_3biim~+)，它采取单齿配位，中心Mn原子是六配位，其配位环境为畸变的八面体。

Quantitative analysis of the EXAFS spectra showed that the microscopic structure of Znon anatase TiO2 is four coordinate complex, and there are at least two types of bonding based on the average Ti-Zn distances in the second sphere. Two different geometry configurations of single-corner and double-corner for adsorption on the (101) surface cluster were calculated using DFT method.

EXAFS结果表明，Zn在吸附时由自由水合状态下的Zn-O六配位八面体结构向四配位四面体结构转化，中心Zn原子的第二配位层存在两种不同的Zn-Ti距离（R1=0.371和R2=0.332nm）。

This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

扫描电镜观察多杀性巴氏杆菌细菌幽灵和菌落形成单位评价遗传灭活率。