TATB固体与表面吸附水的相互作用研究

TATB（1，3，5-三氨基-2，4，6-三硝基苯）是最著名的耐热钝感炸药；水在 TATB表面的吸附作用研究具有理论和实用双重意义。在B3LYP/6-31G~（**）水平上 ，在对TATB晶体（001）表面作周期性计算的基础上经基组叠加误差（BSSE）校正 ，求得TATB的表面能为-19.90 kJ·mol~(-1)，与实验值良好相符；首次求得水在 TATB（001）面的吸附能为-10.25kJ·mol~(-1)；重点讨论了吸附前后能带和电子 结构的变化。     

生物合理设计光系统Ⅱ抑制剂研究(Ⅴ)——取代苯甲酰胺基丙烯酸乙酯和新型嘧啶酮类化合物的合成及其Hill反应抑制活性

基于Dl蛋白结构模型,设计并合成了取代苯甲酰胺基丙烯酸乙酯及有关成环化合物嘧啶酮,通过X射线衍射确定了2-芳基-5-乙氧甲酰基-6-甲硫基-4-嘧啶酮的结构.生物活性测定结果表明,部分化合物显示出一定的Hill反应抑制活性.     

Design,synthesis and biological activity of novel herbicides targeted ALS(Ⅻ)--Quantitative structure-activity relationships of herbicidal l,2,4-triazolo[l,5-a]pyrimidine-2-sulfonanilides

The herbicidal activities of a series of 1,2,4-triazolo[1,5-a]pyrimidine-2-sulfonanilides containing various substituents on the benzene ring were quantitatively analyzed with physicochemi-cal parameters by using Hansch-Fujita method.Variations in the activity were parabolically related to electronic parameters with the optimum pKavalue being about 6.93.The hydrophobic factor in addition to the electronic property seemed to have important effect on the activity.     

表面修饰的二氧化锡纳米粒子的制备及微结构表征

采用胶体化学制得表面包覆有ＤＢＳ的二氧化锡纳米粒子，并运用一系列手段对其微结构进行了表征。     

Efficient synthesis of functionalized 6-substituted-thiosalicylates via microwave-promoted Suzuki cross-coupling reaction

Functionalized 6-substituted-thiosalicylates are key intermediates for the synthesis of pyrimidinyl(thio)salicylic acids, a group of important herbicides targeting plant acetohydroxyacid synthase. Therefore, it is of great interest to develop an efficient method for the syntheses of 6-substituted-thiosalicylates. Herein, we have developed a direct and efficient method for the synthesis of functionalized 6-substituted-thiosalicylates (4) from aryl iodide (1) by using an improved microwave-assisted Suzuki cross-coupling reaction. Almost all the reactions proceeded smoothly and afforded moderate to excellent yields of products. Moreover, this protocol is obviously superior to the traditional available methods and could be utilized to synthesize pyrimidinyl(thio)salicylic acid and its derivatives.     

First-principles calculation of structural stability,lattice dynamic and thermodynamic properties of BeX (X = S,Se and Te) compounds under high pressure

The phase transitions, lattice dynamical and thermodynamic properties of BeS, BsSe and BeTe at high pressure have been investigated with the density functional theory. The calculated equilibrium structural parameters agree well with the available experimental and theoretical values. The phase transition pressures from the zinc-blende (ZB) to the nickel arsenide (NiAs) phase of these compounds are determined. The calculated phonon dispersion curves of these compounds in ZB phase at zero pressure do not show any anomaly or instability. Dynamically, the ZB phase of BeS, BeSe and BeTe is found to be stable near transition pressures P_T. Within the quasiharmonic approximation, the thermodynamic properties including the thermal expansion coefficient, heat capacity at constant volume, heat capacity at constant pressure and entropy are predicted.     

Structures, phase transition, elastic properties of SnO2 from first-principles analysis

We investigate the structural, phase transition and elastic properties of SnO₂ in the rutile-type, pyrite-type, ZrO₂-type and cotunnite-type phases by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are well consistent with the available experimental and other theoretical data. Also, we find that the rutile→pyrite, pyrite→ZrO₂ and ZrO₂→cotunnite phase transition occur at 12.9, 59.1 and 111.1 GPa, which are in better agreement with the experimental results than those of Gracia et al. (2007). Moreover, we obtain the pressure dependences of elastic constants for the four structures.     

Structure,equation of state and elasticity of crystalline HNIW by molecular dynamics simulations

We have performed theoretical investigations on the structure, equation of state (EOS), elasticity, and mechanical properties of 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurzitane (HNIW) energetic material by molecular dynamics (MD) simulations. The lattice parameters and equations of state of the four polymorphs (ε-, γ-, β-, and α-HNIW) under high pressure are calculated. Our calculated results agree with the previous experiments and theoretical calculations. Meanwhile, the elastic constants and some other mechanical properties of the most stable ε-HNIW under high pressure and temperature are predicted successfully.     

反式硫代环磷酰基硫脲的合成及性质研究

采用反式２－异硫氰式－４－基基－５，５－二甲基－２－硫代－１，３，２－二氧磷杂环己烷与不同胺的加成反应合成了１３个的反式环状硫代磷酰基硫脲衍生物，生物活性初步测试表明，部分化合物具有杀菌及植物生长调节活性，本文首次报道了２－氯－苯基－５，５－二甲基－２－硫代－１，３，２－二氧磷杂环己烷与硫氰酸钾反应的立体化学。