First principle calculations study of AlN surface terminal structure evolution under different conditions

The surface structure and properties of aluminum nitride (AlN) play an important role in many applications. Using the first principle calculations method, we analyzed the surface terminal structure of AlN and its evolution under different conditions by determining the surface energy, adsorption energy, and evaporation energy of the Al and N terminals on the AlN(0001) surface. Our results show that the reason why the N terminal is less stable than the Al terminal is not only because of its high surface energy but also because its adsorption performance is extremely sensitive to the adsorption position. The surface N atoms combine to form N₂ molecules that escape during the evaporation process at high temperature. After surface N atoms escape, the AlN surface structure reconstitutes to form a hexagonal closest packing (HCP)–like structure, and the energy barrier for the reconstructing process is 3.2 eV. This shows that the structure and form of the AlN(0001) terminals depend on the environmental conditions.     

稀土钬及铒钇丙氨酸配合物的量热与热分析研究

合成了两种固态稀土丙氨酸配合物[Ho2(Ala)4(H2O)8]Cl6和[ErY(Ala)4(H2O)8](ClO4)6 (Ala为丙氨酸),用量热和热分析方法研究了这两种配合物的热力学性质.用全自动高精密绝热量热计测定了在78～377 K温区内的低温热容.对于[Ho2(Ala)4(H2O)8]Cl6,在214～255 K温区内发现一固-固相变,其相变温度为235.09 K.对于[ErY(Ala)4(H2O)8](ClO4)6,在99～121 K温区内也发现一固-固相变,其相变温度为115.78 K. [Ho2(Ala)4(H2O)8]Cl6固-固相变焓为3.02 kJ• mol－1,相变熵为12.83 J•K－1•mol－1； [ErY(Ala)4(H2O)8](ClO4)6 固-固相变焓为1.96 kJ•mol－1,相变熵为16.90 J•K－1•mol－1.同时,用TG技术在40～800 ℃温区研究了两配合物的热稳定性.由TG/DTG曲线分析可知, [Ho2(Ala)4(H2O)8]Cl6从80 ℃到479 ℃热分解分两步完成, [ErY(Ala)4(H2O)8](ClO4)6从120 ℃到430 ℃热分解分三步完成.     

Stereoselective syntheses of highly functionalized bicyclo[3.1.0]hexanes: a general methodology for the synthesis of potent and selective mGluR2/3 agonists

[Chemical reaction: See text] A Et3Al mediated intramolecular epoxide opening, cyclopropanation reaction is described. The transformation provided highly functionalized bicyclo[3.1.0]hexane systems in high efficiency and with perfect H or F endo selectivity. Application of this reaction to the synthesis of mGluR2/3 agonist 1 (43% overall yield) and a few intermediates suitable for the synthesis of other bicyclo[3.1.0]hexane mGluR2/3 agonists is discussed.     

硝酸甲酯分子间相互作用的DFT和ab initio比较

用密度泛函理论(DFT)和从头算(ab initio)方法,分别在B3LYP/6 31G和HF/6 31G水平上求得硝酸甲酯三种二聚体的全优化几何构型和电子结构,并用6 311G和6 311＋＋G基组进行总能量计算.对HF/6 31G计算结果进行MP4SDTQ电子相关校正.在各基组下均进行基组叠加误差(BSSE)和零点能(ZPE)校正求得结合能.对6 31G优化构型作振动分析并基于统计热力学求得200～600 K温度下单体和二聚体的热力学性质.详细比较两种方法的相应计算结果,发现DFT求得的分子间距离较短,分子内键长较长,所得结合能均小于相应ab initio计算值.     

细胞呼吸爆发的微量量热学研究

The heat production of Wistar rat polymorphonuclear leukocytes (PMN) was measured by an LKB 2277 Thermal Activity Monitor. When PMN were activited with phorbol-12-myristate13-acetate (PMA), the respiratory burst was recorded by greatly incr eased heat production. Experiment was also carred out in the present of the inhibitor, Total Flavonoids of Lycium Barbarum L. (TFL). The respiratory burst heat production peak was disappeared, but the heat production curve was higher than that of PMA because TFL increased the metabolic activities of PMN.     

液晶CPBOB吸附的STM研究

利用STM对吸附在导电基底上的液晶进行研究，能提供近原子分辨的液晶分子图象，这一创新不仅拓宽了STM的研究领域，也使STM成为研究液晶吸附的重要手段之一．根据液晶相变特征不同，样品的制备方法大致分四种情况：直接法，加热法，气相沉积法和溶剂法．无论采用以上哪种方法，     

喹乙醇的合成

喹乙醇的合成张维汉，李瑞声，李开颜，邓一军，谭桂利（中山大学化学系，广州，５１０２７５）关键词：喹乙醇，合成，相转移催化使用含有饲料添加剂的混合饲料，既节省粮食，又能提高畜牧产品的质量，因此发展高效无毒的多功能饲料添加剂很有意义。喹乙醇（Ｏｌａｑｕｉ...     

氮杂冠醚研究：Ⅸ.双偶氮基开链冠醚的合成及紫外可见光谱研究

用邻硝基苯酚经过先桥接，还原，然后使生成的重氮盐分别与苯酚，取代苯酚和取代苯胺偶联的方法，合成了两类新型的双偶氮基于链有色冠醚，方法简便，产率高，在一定的酸性介质中，这类冠醚存在着铵醌互交异构。测定了它们在不同介质中的紫外可见光谱，并对最大吸收峰进行归属。     

黄色含硫硅酸盐类无毒新颜料的制备

研究新型无毒无机颜料,逐步取代如铅铬黄、镉黄等无机颜料,日益引人注意。我们以价廉易得的自云石凹凸棒、蒙脱石、凹凸棒石粘土矿为原料,制得黄色硅酸盐类无毒新型颜料。研究了该类颜料的骨架结构与成分,及其发色机理。工艺过程如下:     

Quassinoids from seeds of Brucea Javanica and their anticomplement activities

Abstract

An investigation on seeds of Brucea javanica led to the acquisition of a new quassinoid, 20-hydroxyyadanzigan (1), along with five known quassinoids (2–6). The structure of the new compound was elucidated on the basis of extensive spectral analysis. All of the compounds were assayed for their anticomplement activities through classical and alternative pathways. Compounds 1–6 exhibited potent anticomplement activity with CH₅₀ and AP₅₀ values of 0.032–0.075?mg/mL and 0.061–0.118?mg/mL, respectively. Moreover, the structure-activity relationships of these compounds are discussed.