配合基

It also includes enough information to answer questions involving type and number of ligands, and includes distance cutoff criteria.

该网站同时提供足够的信息来回答配合基的种类与数量和剪切距离的标准。

They have close relationship as the former may provide new ideas and approaches for the later, while the later may be the simulation for the former and gives it helps in degradation products identification and mechanism explanation. It is necessary to choose a suitable system, which has high potential of treating EDs and close relationship to the natural environment, to combine the researches in the two aspects. Our group has been engaged in researches on the photochemical properties and application to water pollution control of different ferric species including Fe -OH complexes, Fe -polycarboxylate complexes, Ferric oxides and Fe -humic acid complexes. Fe -oxalate complexes system has higher efficiency than the other ferric species systems in photooxidation and degradation of organic compounds. This thesis is focused on the photodegradation of nine EDs estradiol (E2), estrone (E1), 17α-ethynyl estradiol (EE2), diethylstilbestrol , bisphenol-A , 4-Nonylphenol , 4-Octylphenol , di-n-butyl phthalate , and di (2-ethylhexyl) phthalate .

因此从处理效率和环境化学意义两方面考虑，结合本课题组在不同铁形态（包括Fe-OH配合物、Fe-多羧酸配合物、Fe氧化物、Fe-腐殖酸配合物等）的光化学特性及其在水污染控制中的应用方面较系统的研究工作基础，本论文选择了四类共9种典型的内分泌干扰物（雌二醇（E2）、雌酮（E1）、17α-乙炔基雌二醇（EE2）己雌酚、双酚A、壬基酚、辛基酚、酞酸二丁酯和酞酸二乙基己基酯），研究了它们在Fe-草酸盐配合物体系中的光降解效果，推测其降解机理，探索环境内分泌干扰物光氧化处理的新体系，同时为预测其在环境中的光降解行为提供了依据。

In this thesis, a series of complexes based on aromatic multicarboxylic acids have been successfully synthesized in solutions or under hydrothermal conditions. Their structure and properties are investigated.(1) Eight complex compounds have been synthesized and characterized by X-ray single crystal diffractive technology: The eight complexes are listed as following: [Cu242] complex 1 [Cd22(H2O)4]·4H2O complex 2 [Co(H2btc)(H2O)3] complex 3 [Co2(H2O)2]·H2O complex 4 [Ni22(H2O)4] complex 5 [Cu22(H2O)4] complex 6 [Co(H2biim)2(H2O)2](H2btc) complex 7 [Zn(H2biim)2(H2O)2](H2btc) complex 8 The structure of complex 1 is dinuclear complex resulted from weak interactions（0-D chain）; complex 2 is 1-D chain stucture result from interactions of water molecules; complex 3、4、5、6 are coordination polymers using hydrothermal synthses, where the first kind ligand is H4btc, the second kind ligand is phen and Co2+、Ni2+、Cu2+ as center ions, respectively. While the coordination enviroment of Co2+ is the same in complex 3, the coordination geometries around the Co atoms in complex 4 are obviously different because of the different reaction conditions. In complex 4, the 1-D chains are connected into 2-D layer through carboxy groups of ligand H4btc. The structures of complex 5、6 are 1-D chain stucture result from interactions of carboxy groups in ligand H4btc. Complex 7、8 are homeomorphy compounds. Either of them are linked to the 3-D chains through intermolecular hydrogen bonds. Each H4btc lose two protons and H2btc2- acts as negative electron balance.

合成了8个结构新颖的配合物，并用X-射线单晶结构分析方法确定了晶体结构，分别为： [Cu242] 配合物1 [Cd22(H2O)4]·4H2O 配合物2 [Co(H2btc)(H2O)3] 配合物3 [Co2(H2O)2]·H2O 配合物4 [Ni22(H2O)4] 配合物5 [Cu22(H2O)4] 配合物6 [Co(H2biim)2(H2O)2](H2btc)配合物7 [Zn(H2biim)2(H2O)2](H2btc)配合物8 配合物1是一个依靠弱作用连接的双核铜结构；配合物2借助水分子形成一维链状结构；配合物3、4、5、6是以H4btc为第一配体、phen为第二配体，通过水热法合成的配合物，其中，Co2+、Ni2+、Cu2+为中心离子；配合物3中的二价钴离子具有相同的配位环境，不同反应条件下得到的配合物4中的二价钴离子存在不同的配位环境，在配合物4中，一维链通过H4btc上的羧基形成一个二维层结构；配合物5、6是借助H4btc上的羧基形成的一维链状结构；配合物7、8属于异质同晶结构，它们的分子通过分子间氢键形成三维网状结构，H4btc上的羧基失去2个质子，作为一个二价负离子起到电荷平衡作用。

Furthermore, the one-dimensional complexes 26 and 28 with strongπ-πpacking interactions are prepared from DMF solvent, which indicates that the traditional solvent volatilizing method could bring low-dimensional complex.4. By measuring the enthalpy changes of the liquid phase formation reaction for complexes a~e, and calculating the electronic densities of five 5-substituted derivation of isophthalic acid, we can make a conclusion that 5-substituted group changing of the ligand has a little influence on oxygen atoms of carboxyl groups.5. Fluorescence experiments of these complexes indicated that they could be used for luminescence materials in future.6. Using packing saturation rule we calculated and analyzed these series of complexes, and the results showed that the changes of complexes with changes of ligands could be explained from the rule.

在DMF溶剂中得到了具有强π-π堆积作用力的一维配位聚合物[Ln(5-NO_2-bdc)(NO_3)]Ln=Pr(26和Ho(28)，表明传统的溶剂挥发合成条件可以得到低维的配合物。4、通过配合物a～e的液相生成反应焓的测定，以及配体阳离子的电子密度计算，进一步佐证了间苯二甲酸的5位取代基变化对配体的羧基氧原子配位能力影响不大的结论。5、荧光特性表明此类配合物可以用于发光材料。6、利用堆积饱和规律对所得系列的配合物的进行计算和分析，发现随着配体的变化，配合物的变化可以从堆积饱和规律出发进行解释。

In the paper, a series of metallorganic compounds have been studied by the quantum-chemical calculation with proper basis sets, including:1. a series of carbonyl complexes.2. dibenzene chromium and its derivatives3. ferrocene and its derivatives4. a series of metallic complexes with acetylacetoneWe optimized the geometric configurations of a series carbonyl complexes including Ni4 Fe5, Cr6 with density functional theory B3LYP method at the different levels and confirmed the stable geometry by vibrational analyses. Then we calculated the nuclear magnetic resonance spectra with GIAO method provided by GAUSSION98 program at the different levels.

本文用量子化学计算程序，用密度泛函B3LYP方法，在恰当基组水平上，用GAUSSIAN98程序提供的GIAO方法研究了系列金属有机化合物的核磁共振谱：一、羰基配合物系列：二、二苯铬及其衍生物系列：三、二茂铁及其衍生物系列：四、乙酰丙酮的配合物系列：我们用密度泛函B3LYP方法，在不同基组水平上对第一过渡系羰基化合物的系列配合物进行了结构优化，通过振动分析确定其稳定构型，然后再用密度泛函B3LYP方法在不同基组水平上，用GAUSSIAN98程序提供的GIAO方法计算其核磁共振谱。

Wnt7a and Wnt7b encode two Wnt ligands produced by the neuroepithelium of the developing CNS coincident with vascular invasion.

Wnt7a和Wnt7b能够编码由与血管侵入保持一致的发育中枢神经系统产生的两种Wnt配合基。

This section includes the nonindustrial preparation, purication, and reactions of inoganic substances:elements; inorganic acids, bases, and salts; synthetic minerals; inclusion compounds;charge-transfer complexes; coordination compounds containing inoganic and organic ligands;nonmetal and metalloid compounds; and carbon-containing compounds such as the carbon oxides, metal carbonyls, carbonates and transition metal carbonxylates.

这一章节涵盖了无机物的非工业制备、提纯、及反应：元素；无机酸、基团和盐类；合成矿物质；包藏复合物；转移电荷复合物；包含了无机和有机配合基的配位化合物；非金属与非金属化合物；以及含碳化合物，如碳氧化物、金属羰基、碳酸盐和含有羰基的过渡金属等。

A series of lanthanide complexes (Ln = Er, Nd, Yb) with infrared emission properties were designed and synthesized by using different anionic ligands [1 -phenyl-3-methyl-4-(4-tertbutylbenzoyl)-5-pyrazolone and l-phenyl-3-methyl-4--5-pyrazolone and 2-naphtoyl trifluoroacetone] and netural ligands (2,2-dipyridine, phenanthroline, triphenylphosphine oxide and water). Three crystal structures of these complexes were obtained and structure studied, and the properties of photoluminescence and fluorescent lifetime were studied in detail.

我们通过选用不同的第一配体[1-苯基-3-甲基-4-(4-异丁酰基)-5-吡唑酮，1-苯基-3-甲基-4-(4-叔丁基苯甲酰基)-5-吡唑酮和2-萘基三氟乙酰丙酮]和第二配体(2，2-联吡啶，邻菲啰啉，三苯基氧膦)合成了16个稀土红外配合物(Ln=Er，Nd，Yb)，获得了其中三个配合物的单晶结构，研究了这些稀土红外配合物的光致发光和荧光寿命等性质。

In the case of drug design, a ligand is a candidate drug molecule.

在药物设计过程中，一个配合基就可能是一个候选的药物分子。

The spectroscopic properties (λ〓〓,λ〓〓,φ,τ, k〓, k〓) of 〓 were also measured. It was found that the energies of absorption and emission maximum is red-shifted for both electron-withdrawing and electron-donating substituents compared to that of parent 〓 complex.

发现无论X是吸电子取代基还是给电子取代基，配合物的吸收峰和发射峰与母体化合物〓相比均向红移；常温下，具有吸电子基的配合物与具有给电子基的配合物相比，有较高的发光量子产率和长的激发态寿命。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。