几种芳香胺类有机EL材料性质的量子化学研究

几种芳香胺类化合物E-12、E-13、E-14和E-15均为性能良好的有机电致发光（EL）和光致发光（PL）材料·采用量子化学计算方法,用RHF/AM1方法优化其构型,用RHF/CIS方法计算其电子光谱,计算结果与实验值基本吻合。     

An experimental and quantum mechanical study on luminescence properties of SM(β-Nbm)3·(Pd)

A new ternary samarium complex Sm(β-NBM)₃·(PD) has been synthesized by the reaction of SmCl₃·⁶H₂O with β-naphthoylbenzoylmethane (β-HNBM) and 1,10-phenanthroline-5,6-dione (PD) in stoichiometry. The new samarium complex obtained was characterized by elemental analysis, ¹H NMR, and FT-IR spectroscopy. The absorption and emission of this complex were systematically investigated. Photoluminescence studies indicated that the energy absorbed by the organic ligands was efficiently transferred to the central Sm³⁺ ions and the complex showed intensely and characteristically orange emission due to the ⁴G_5/2→⁶H_j transitions of the central Sm³⁺ ions. The energy levels (HOMO and LUMO) of the ligands and the complex were further confirmed by computer simulation and cyclic voltammetry, respectively. All the results suggested that the synthesized Sm(β-NBM)₃·(PD) would have the potential application for organic light-emitting diodes.     

Heating process and damage threshold analysis of Au film coated on Cu substrate for femtosecond laser

The heating processes of a two-layer film assembly of Au padded with Cu irradiated by femtosecond laser pulse are studied using a two-temperature model. It is found that the chosen substantially influence the energy transport, and consequently the temperature variation, and thermal equilibrium time. At the same laser fluence, the different thickness of gold film leads to a change of gold surface temperature. By choosing the thickness of the gold layer in the two-layer film assemblies, the damage threshold of the gold film can be maximized. The results can be used to optimize the damage threshold of gold coating optical components.     

Acid properties of solid acid catalysts characterized by solid-state 31P NMR of adsorbed phosphorous probe molecules

A brief review is presented on acidity characterization of solid acid catalysts by means of solid-state phosphor-31 magic-angle-spinning nuclear magnetic resonance ((31)P MAS NMR) spectroscopy using phosphor-containing molecules as probes. It is emphasized that such a simple approach using (31)P MAS NMR of adsorbed phosphorous probe molecules, namely trimethylphosphine (TMP) and trialkylphosphine oxides (R(3)PO), represents a unique technique in providing detailed qualitative and quantitative features, viz. type, strength, distribution, and concentration of acid sites in solid acid catalysts. In particular, it will be shown that when applied with a proper choice of probe molecules with varied sizes and results obtained from elemental analysis, the amounts and locations (intracrystalline vs. extracrystalline) of different types (Br?nsted vs. Lewis) of acid sites may be determined. In addition, by incorporating the NMR results with that obtained from theoretical density functional theory (DFT) calculations, correlations between the (31)P chemical shifts (δ(31)P) and acidic strengths of Br?nsted and Lewis acid sites may also be derived, facilitating a suitable acidity scale for solid acid catalysts.     

Density Functional Theory Study of the Interaction between Thymine and Luteolin

The density function B3LYP method has been used to optimize the geometries of the luteolin, thymine and luteolin‐thymine complexes at 6‐31+G?? basis. The vibrational frequencies have been studied at the same level to analyze these seventeen complexes, respectively. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of the complexes corrected by basis set superposition error are between ?93.00–?76.69 kJ/mol. The calculating results indicate that strong hydrogen bonding interactions have been found in the luteolin‐thymine complexes.     

光学常数测量方法的探讨

本文讨论了运用宽光谱光电折射仪和Ｃ２０型精密测角仪，采用不同的方法对各种类型的光学材料进行了从紫外到近红外光谱区域内光学常数的测量，并着重介绍如何运用测角仪在可见光区域内对各种楔型块进行光学常数的测定     

电离层对亚暴响应的GPS观测与分析

利用全球定位系统（GPS）台网数据,研究了发生于2001年4月28～29日的三次孤立亚暴事件期间全球不同区域电离层的响应形态.对比分析了不同经纬度的电离层总电子含量（QTEC）对宁静日的偏离形态,讨论了扰动的产生机制并计算了特定区域极光电集流指数（AE）与总电子含量偏移量之间的相关系数,结果表明,孤立亚暴可以引起全球性的电离层扰动,引起垂直QTEC的最大偏离可达20 TECU（1TECU=10^16e·m^-2）以上.亚暴引起的电离层扰动形态与地方时密切相关,也随纬度位置变化.在没有电离层响应相互干扰的情况下,孤立亚暴的发生与电离层扰动具有较强的线性相关性,高纬区呈负相关,中低纬区呈正相关.     

Water-Induced Structural Dynamic Process in Molecular Sieves under Mild Hydrothermal Conditions: Ship-in-a-Bottle Strategy for Acidity Identification and Catalyst Modification

Water is the most important substance in nature. Imitating the formation of natural materials, molecular sieves have been synthesized under hydrothermal conditions and applied in industry. Herein, we reveal an unforeseen observation on a very special water-induced structural dynamic process of these materials. Dynamic and reversible breaking and forming of T-O-T bonds in silicoaluminophosphate (SAPO) occurs through interactions between gaseous water and the molecular-sieve framework under mild hydrothermal conditions and is confirmed by detection of the incorporation of ¹⁷O from H₂¹⁷O into molecular-sieve framework. Encapsulation of the bulky molecules trimethylphosphine and pyridine (kinetic diameters much larger than the pore size of SAPO-34) into CHA cavities consolidated the water-induced dynamic process. Consequently, new insights into the dynamic features of molecular sieves in water are provided. The ship-in-a-bottle strategy based on these findings also open new fields for fine acidity identification and gives extra boost in shape-selective catalysis.