共价

The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ′(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ′(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ′(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ′(Al3Li) and so strengthen the alloy.

计算结果表明：不包含空位的偏聚晶胞的键络最强键为Al—Al键，其中Al原子的共价半径较Li原子的共价半径要大；而含空位的偏聚晶胞的最强键为Al—Li键， Al原子的共价半径要比Li原子的共价半径要小；在空位存在的情况下，由于Al原子与Li原子的电负性相差明显，促使Al和Li原子结合，倾向形成Al-Li短程序结构偏聚区，这种含空位的短程序结构很可能就是δ′(Al3Li)亚稳相的前兆结构和生长胚胎；由于Al-Li-空位有序偏聚晶胞的Al—Li键络比基体键络要强许多，因此，淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用；后续析出的δ′(Al3Li)亚稳相键络各项异性显著，键络强度明显提高；由于Al3Li与基体共格，其大量均匀弥散析出起到提升基体整体键络强度，同样对合金产生强化作用。

The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ'(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ'(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ'(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ'(Al3Li) and so strengthen the alloy.

计算结果表明：不包含空位的偏聚晶胞的键络最强键为Al-Al键，其中Al原子的共价半径较Li原子的共价半径要大；而含空位的偏聚晶胞的最强键为Al-Li键，Al原子的共价半径要比Li原子的共价半径要小；在空位存在的情况下，由於Al原子与Li原子的电负性相差明显，促使Al和Li原子结合，倾向形成Al-Li短程序结构偏聚区，这种含空位的短程序结构很可能就是δ'(Al3Li)亚稳相的前兆结构和生长胚胎；由於Al-Li-空位有序偏聚晶胞的Al-Li键络比基体键络要强许多，因此，淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用；后续析出的δ'(Al3Li)亚稳相键络各项异性显著，键络强度明显提高；由於Al3Li与基体共格，其大量均匀弥散析出起到提升基体整体键络强度，同样对合金产生强化作用。

Furthermore, though Nt and Ne are the two different covalent factors belonging to different wave functions, their difference in numerical values should be small, because Racah electrostatic parameter A plays a great role in the calculation of energy levels when the covalence effect is considered.

Nt和Ne虽然是属于两个不同轨道的不同的共价因子，但在数值上不能有大的差别，因为考虑进共价效应后，拉卡静电参量A对能级计算有极大的影响。

In this thesis, the oxygen sensitive materials and glucose sensitive materials had been developed by thermo-polymerization method including carrier covalence method and carrier covalence-cross linking method, and the properties had been investigated using the detection experiment of oxygen and spectrophotometer, at the mean time, the applications of oxygen sensitive materials in fiber optical gaseous oxygen sensor and fiber optical dissolved oxygen sensor, and that of biology sensitive materials in fiber optical dextrose sensor had been studied in this paper.

本论文采用热聚法(包括载体共价法和载体共价-交联法)制备氧敏感材料以及在此基础上制备了对葡萄糖敏感的敏感材料，利用氧测试实验或分光光度计对氧敏感材料进行性能评价，研究氧敏感材料在光纤气态氧传感器和光纤溶解氧传感器中的应用以及氧敏感材料在光纤葡萄糖传感器中的应用。

Major content of this work includes five aspects as follows:(1). Oxygen sensitive materials had been prepared by carrier covalence method, and the preparation mechanism of the materials had been investigated by FI-IR, SEM, and the detection experiment of oxygen. Then through the detection of oxygen, the sensitivity and stability had been estimated, and it was studied that the properties of materials would be affected by the various factors.(2). Oxygen sensitive materials had been prepared by carrier covalence-cross linking method, and the preparation mechanism of the materials had been investigated by FI-IR, SEM, and the detection experiment of oxygen. Then through the detection of oxygen and spectrophotometer, the sensitivity and stability had been estimated, and it was studied that the properties of materials would be affected by the various factors.(3). For the detection of gaseous oxygen, the fiber optical sensor on basis of oxygen sensitive materials had a respond time of 10s, detection limit of 5ppmand detection precision of 0.5%. The sensor had good repeatability and stability, a less delay and at least 1 year life-span.

本论文主要包括以下五个方面的内容：(1)载体共价法制备氧敏感材料：通过红外光谱、扫描电镜图谱和氧测试实验探讨该氧敏感材料的制备机理，通过氧测试实验评价该氧敏感材料的氧敏感性和稳定性，同时研究了各种因素对该氧敏感材料性能的影响(2)载体共价—交联法制备氧敏感材料：通过红外光谱、扫描电镜图谱和氧测试实验探讨该氧敏感材料的制备机理，通过氧测试实验和分光光度计评价该氧敏感材料的氧敏感性和稳定性，同时研究了各种因素对该氧敏感材料性能的影响(3)氧敏感材料在光纤气态氧传感器中的应用：该传感器的响应时间为10s，检测下限为5ppm，检测精度为0.5％，具有较好的重复性和稳定性，迟滞较小，使用寿命至少为1年，适合各种环境下气态氧浓度的检测。

Using DFT combined with the orbital localized approach and Xu's covalence new concepts on a molecular fragment, it is concluded that the covalence of copper atom is 7 in 〓-type clusters and in inorganic fullerene-like molecule 〓, and there are Cu-Cu single bonds in 〓-type clusters.

应用DFT结合轨道定域化的方法和分子片共价的新概念，提出了在〓类簇合物和无机类富勒烯分子〓〓中Cu原子的共价为7，以及化合物中Cu-Cu单键的存在；解释了通常认为这类化合物中Cu-Cu之间没有成键作用而又不能回答较短的Cu-Cu键长的问题。

Comparing with the structure of heme group that covalently linked to the polypeptide chain in natural heme proteins, we simulated the covalent modification of artificial Fe-salophen complex with amino acid histidine or dipeptide cysteinyl-histidine, with the intention of providing useful information for design of metalloproteins containing nonnatural prosthetic group.

通过比较天然血红素蛋白中血红素与多肽链进行共价连接的结构，我们对组氨酸或二肽半胱氨酰-组氨酸共价修饰人工配合物Fe-salophen进行了计算机模拟，旨在为设计包含非天然辅基的金属蛋白分子提供有用的信息。

In this paper, the stable Au complexes are classified according to the coordination atoms and their characteristic structure. The recent development of the researches on the antitumor activity of Au complexes including the structure-activity relationship, biological targets and the mechanisms of action are reviewed. The structure of the coordination ligand and the leaving group have great impact on the in vitro cytotoxicity of the Au complex. Many physical and biological methods are introduced to study the interaction between the Au complexes and the suspected bio-target, such as DNA, protein, mitochondrion, thio-containing biomolecules, etc. The interaction modes (intercalating, electrostatic interaction, covalent bonding, etc.) are focused to illustrate the reason for the antitumor activity of Au complexes.

本文按配位原子的不同总结了稳定三价金配合物的结构特征，按其生物活性的构效关系、生物靶点和作用机制综述了三价金配合物抗肿瘤活性研究的最新成果：配体的结构特点以及离去基团对三价金配合物的体外细胞毒性影响较大；介绍了用于检测三价金配合物与可能的生物靶分子之间的相互作用的多种物理和生物学方法，重点关注了相互作用的模式，如嵌入/静电吸引/共价结合等，并解释了三价金配合物抗肿瘤活性的原因。

In this paper, the stable Au complexes are classified according to the coordination atoms and their structural characteristics. The recent development of the researches on the antitumor activity of Au complexes including the structure-activity relationships, biological targets and the mechanisms of action are reviewed. The structure of the coordination ligand and the leaving group have great impact on the in vitro cytotoxicity of the Au complex. Many physical and biological methods are introduced to study the interaction between the Au complexe and the suspected bio-target, such as DNA, protein, mitochondrion, thio-containing biomolecules, etc. The interaction modes (intercalating, electrostatic interaction, covalent bonding, etc.) are focused to illustrate the reason for the antitumor activity of Au complexes.

本文按配位原子的不同总结了稳定三价金配合物的结构特征，按其生物活性的构效关系、生物靶点和作用机制综述了三价金配合物抗肿瘤活性研究的最新成果：配体的结构特点以及离去基团对三价金配合物的体外细胞毒性影响较大；介绍了用于检测三价金配合物与可能的生物靶分子之间相互作用的多种物理和生物学方法，重点关注了相互作用的模式，如嵌入/静电吸引/共价结合等，并解释了三价金配合物抗肿瘤活性的原因。

The fluorescence spectra of Eu~(3+) may be used to study the structure ofcompounds.The band shift of Nd~(3+) in its absorption spectra,the red-to-orangeintensity ratio of the Eu~(3+) emission(~5D_0→~7F_2)/(~5D_0→~7F_1)and the yellow-to-blue intensity ratio of the Dy~(3+) emission~4F_(9/2→~6H_(13/2)/~4F(9/2→~6H(15/2)intheir fluorescence spectra may be used to study the degree of covalency of theLn-O bond and its relation with the electronegativity of M in Ln-O-M.

本文介绍了利用 Eu~(3+)的荧光光谱研究化合物的结构；利用 Nd~(3+)的吸收光谱的谱带位移和 Eu~(3+)的荧光光谱的红橙发射强度比(~5D_0→~7F_2)/(~5D_0→~7F_1)和 Dy~(3+)的黄兰比~4F_(9/2→~6H_(13/2)/~4F_(9/2→~6H_(15/2)，了解Ln—O—M中 Ln—O 化学键的共价程度以及 M 的电负性对共价程度的关系；利用吸收光谱、荧光光谱和磁化率研究稀土的价态以及利用磁化率研究化合物的组成。

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。