Quantum chemistry investigation on the active site of Mn-SOD

In this paper, we carried out a theoretical study on the active site structures of the Mn-SOD with ab initio Hartree–Fock SCF method, and analyzed the molecular orbital energies, charges and atomic orbital contribution to the frontier molecular orbital.     

Phase Analysis of the Binary System of Cryolite (Na3AlF6) and Sodium Metasilicate (Na2SiO3)

The phase analysis of cryolite (Na₃AlF₆) and sodium metasilicate (Na₂SiO₃) was performed by thermal analysis. The eutectic system with a region of two immiscible substances at a concentration of Na₂SiO₃ between 42.8 and 46.3 mol‐% was identified and the eutectic temperature determined to (886±2) °C. Based on the results of mass‐loss measurements, it was assumed that the introduced Na₂SiO₃ reacts with Na₃AlF₆ due to the formation of some nonvolatile stable compounds. The stable reaction products were identified by X‐ray diffraction analysis and IR spectroscopy of the spontaneously cooled samples, which established the formation of NaF and stable amorphous aluminosilicate compounds.     

Recent Advances in Rare‐Earth Polypnictides

The polypnictide complexes of rare earth cations have drawn the attention of the scientific community for their uncommon bonding modes and potential applications. Herein, we present a systematic and comprehensive summary on recent advances in the field of rare earth polypnictides, focusing on their synthesis, structures, and reactivities. The structural stabilizing effects imposed by the electropositive rare earth cations as well as the reducing capability of rare earth precursors in the synthesis of these polypnictide complexes are described in this review. We also disscuss in detail the bonding interactions and coordination modes between rare earth cations and polypnictide clusters as well as the similarities and the peculiarity of some structures.     

β－甲基地高辛药物中有关物质的检测

报道了用高效液相色谱法检测β－甲基地高辛中的有关物质。色谱条件：色谱柱用ＳｐｈｅｒｉｓｏｒｂＣ_（１８），１０μｍ，４．６ｍｍ×１５０ｍｍ，检测波长２１８ｎｍ，流动相：乙腈－水（３４：６６）。检测结果提示，目前的精制工艺需进一步改进。     

N-环丙甲基-7α-[(R)-1-羟基-1-甲基-3-(2-噻吩)丙基]-6,14-内乙基桥四氢去甲基蒂巴因(噻诺啡)合成和晶体结构

N-环丙甲基-7α-[(R)-1-羟基-1-甲基-3-(2-噻吩)丙基]-6,14-内乙基桥四氢去甲基蒂巴因(噻诺啡)是阿片受体部分激动剂.噻诺啡经过一步法合成其结构通过单晶X射线衍射分析确证,其结构保持吗啡"T"型主体结构.     

Thermal Decomposition Characteristics of 1,7-Diazido-2,4,6-trinitrazaheptane and its Application in Propellants

The thermal decomposition characteristics of1,7-diazido-2,4,6-trinitrazaheptane (DATH) and multi-component systems containing DATH were studied by using DSC, TG and DTG techniques. Three –NO₂ groups in the DATH molecule break away first from the main chain when DATH is heated up to 200°C. Following this process, the azido groups and the residual molecule decompose rapidly to release a great deal of heat within a short time. In the multi-component systems, DATH undergoes a strong interaction with the binder of the double-base propellant and a weak interaction with RDX. The burning rates of the two propellants were determined by using a Crawford bomb. The results showed that the burning rate rises by about 19–66% when 23.5%DATH is substituted for RDX in a minimum smoke propellant. Meanwhile, the N₂ level in the combustion gases is enhanced, which is valuable for a reduction of the signal level of the solid propellant. This revised version was published online in July 2006 with corrections to the Cover Date.     

蒿甲醚在模拟体内酸碱环境中的代谢动力学研究

 利用高效液相法对蒿甲醚进行了模拟体内酸碱环境的代谢动力学研究 ,测定了蒿甲醚及其代谢产物双氢青蒿素、蒿甲醚呋喃酯的代谢曲线。结果表明 ,蒿甲醚在模拟体内肠道和血液的弱碱性环境条件下半衰期为2 87 2min(计算值 ) ;在模拟体内胃液的酸性环境条件下半衰期为 74 6min ;在两种条件下的主要代谢产物均为双氢青蒿素和蒿甲醚呋喃酯。该方法克服了以往文献所报道方法的一些缺点 ,不仅简化了样品制备方法 ,也提高了检测结果的准确性。     

用DSC研究纯三水铝石溶出动力学

在DSC上研究了NaOH溶液中合成三水铝石的溶出过程动力学。应用非等温反应动力学模型计算了动力学参数,分析和确定了反应机理。模型计算结果与用DSC测得的结果吻合。     

Dielectric relaxation studies of 1-hexanol and 1,2-hexanediol in heptane

Solutions of 1-hexanol and 1,2-hexanediol in heptane have been investigated tigated by means of dielectric time domain spectroscopy (TDS). The permittivity spectrum of 1-hexanol in heptane is characterized by a model function containing a sum of three elementary Debye dispersions, while 1,2-hexanediol in heptane is best described by a Cole-Davidson model function. It is shown that dilute solutions of 1-hexanol in heptane have a completely different behavior to that of 1,2-hexanediol. For the diol, the relaxation time levels off at a high value indicating an existence of higher hydrogen bonded complexes. It is possible to quantify the relative amount of monomeric 1-alcohol molecules from the dielectric spectrum. The monomerization rate for 1-hexanol upon dilution with heptane is initially low, but increases rapidly for mole fractions of heptane exceeding 0.4.