N－亚硝基化合物的结构／致癌活性的三维构效关系研究

用比较力场分析研究了Ｎ－亚硝基化合物的结构与致癌活性的关系，考察了网络结构和探针原子对结果的影响．结果表明，立体效应和静电作用场是描述其致癌活性和进行结构性能关系研究的最重要的结构参数。     

CICOCO自由基的研究

就我们所知，CICOCO自由基尚未被研究．本文报导了对它的构型、能量和振动频率进行的。b响计加计算，以及在红外光谱实验中观察到的该自由基的振动光谱．1理论计算以（CICO）。分子平衡构型的各种键长、键角为初始值，并且不再限制CICOC（）自由基具有平面对称性，在UHF／6－31     

Simulation of human vision by image evolution in light-excitable nonlinear optical mediums

The nonlinear optical membrane used for image processing was prepared using tetraethyl silicate by sol-gel method under mild conditions. Ru(bpy)3Cl2 (bpy, bipyridine) was immobilized in the sol-gel matrix. This light-excitable membrane containing Ru(bpy)3Cl2 as photocatalyst could catalyze the Belousov-Zhabotinsky reaction by illumination. Our results indicated that a fine-definition image processing could be autoperformed when projecting a picture on this medium. The imaging process was an image evolution process, which was similar to that of the human vision process.     

Photo-and Electro-luminescence of the New Ternary Europium(III) Complex

In recent years, the interest in developing luminescent lanthanide complexes has been greatly stimulated by their potential use in electroluminescent displays1. Europium complexes appear most attractive in view of the high photoluminescent efficiency and the high monochromatic red light that are widely exploited in full-color displays2. It has been approved that the second ligand plays an important role in europium complexes, the synergistic complexation of the second ligand can not only lead …     

聚四氟乙烯纤维辐照接枝制备弱酸性离子交换剂及其对Cu~(2+)的吸附

以聚四氟乙烯纤维为基体通过6 0 Co辐射引发与丙烯酸接枝制备弱酸性阳离子交换纤维 .产物功能基含量为 3 0 6mmol g,在pH =5时该纤维达到对Cu2 + 的最大动态吸附量为 10 7 4 8mg g.使用不同浓度HCl对饱和吸附铜的接枝纤维进行洗脱 ,证实该纤维对铜离子具有优异的解吸性能     

On the dissolution processes of Na2I+ and Na3I2+ with the association of water molecules: mechanistic and energetic details

The sequential association energies for one through six water molecules clustering to Na(2)I(+), as well as one and two water molecules clustering to Na(3)I(2)(+), are measured. The association energies show a pairwise behavior, indicating a symmetric association of water molecules to the linear Na(2)I(+) and Na(3)I(2)(+) ions. This pairwise behavior is well reproduced by Density Functional Theory (DFT) calculations. DFT calculations also suggest that a significant separation of charge for the Na-I ion pair occurs when four or more water molecules cluster to a single sodium center. Two different solvent-separated ion pairs have been identified with the DFT calculations. Experiments also show that the dissolution processes, loss of a neutral NaI unit, occurs when six or more water molecules have been added to Na(2)I(+) cluster. However, one or two water molecules are able to detach an NaI unit from the Na(3)I(2)(+) cluster. The difference in solubility of the Na(2)I(+) and Na(3)I(2)(+) ions is due to the difference in the energies required to lose an NaI unit from these two species. The experiment also confirms that the loss of a neutral NaI unit, instead of an Na(+) ion, occurs during the dissolution processes of Na(3)I(2)(+). The microsolvation schemes proposed to explain our experimental observations are supported by DFT and phase space theory (PST) calculations.     

Comparative study on the synthesis, photoluminescence and application in InGaN-based light-emitting diodes of TAG:Ce phosphors

Cerium-doped terbium aluminum garnet phosphors, Tb₃Al₅O₁₂:Ce³⁺ (TAG:Ce³⁺), were prepared with different methods: co-precipitation (CP), half dry-half wet (HDHW), sol-combustion (SC) and Pechini method plus conventional solid state reaction (SS) method. Comparative study on the phase-formation, particle size, morphologies and luminescent characteristics of the phosphors synthesized with different methods was carried out by means of XRD, FE-SEM and photoluminescence (PL) analysis and SC method was confirmed by the comparison of the results to be an easy and an effective process for preparing efficient and nano-sized Tb₃Al₅O₁₂:Ce³⁺ phosphors. Various factors influencing particle size, morphology and PL of the phosphors, such as precursor preparation, reaction temperature and heating time, were also investigated. Light-emitting diodes (LEDs) were fabricated with each phosphor and a ∼460 nm emitting InGaN chip. The LEDs from SS, HDHW and CP exhibit strong white emission while those from SC and Pechini emit yellow, revealing that the emission characteristics of LEDs are influenced not only by the morphology and the particle size of the phosphors, but also by the preparing process of the phosphors.     

铂锡双金属催化剂上丙烷脱氢反应研究

对比研究了Ｓｎ／Ｐｔ比为１；１，２，：１和５：１的原子簇担载于γ－Ａｌ２Ｏ３上制成的Ｐｔ＝Ｓｎ原子簇催化剂，和用ＳｎＣｌ２和Ｈ２ＰｔＣｌ６浸渍制备的相应Ｓｎ／Ｐｔ比的催化剂对丙烷脱氢生成丙烯的催化性能。     

Electronic structures of dihedral (D5h, D5d, D6h, D6d) fullerenes

By means of our proposed method for Hückel theory calculation, we have calculated the electronic structures of dihedral (D_5h, D_5d, D_6h, D_6d) fullerences, which are generated from icosahedral C₂₀, C₆₀, C₈₀, C₁₈₀, C₂₄₀ and C₅₄₀, respectively. From the calculated results of 1224 fullerence molecules, certain rules on the stability and chemical reactivity have been drawn for such types of dihedral fullerenes.