Synthesis and Stereochemistry of New Bis(1,3-Oxathian-2-yl) Derivatives: Epimerisation and Chair–Twist Equilibria

The synthesis and stereochemistry of some new bis(1,3-oxathian-2-yl) derivatives are reported. The conformational behavior of these compounds and the orientation of their substituents are deduced from the NMR spectra, from the X-ray crystal structures of two compounds and from the ab-initio level calculations. The epimerization of diastereoisomers and the chair ⇌ 22,5-twist equilibria were studied by variable temperature NMR.     

土壤中总汞测量不确定度的评定

依据JJF1059-1999,对GB/T17136-1997冷原子吸收分光光度法测定土壤中总汞含量进行了不确定度评定。建立了数学模型,对各不确定度分量进行分析和量化。计算出土壤中总汞含量测量结果的相对合成标准不确定度为0.0215,扩展不确定度为0.163mg/kg。在土壤总汞含量测量过程中,求试液中汞含量贡献的不确定度最大。     

二元酸茄呢醇乳糖和麦芽糖酯合成及生是活性测试研究

七个二元酸茄呢基单酯分别与溴代乙酰乳糖和溴代乙酰麦芽糖在四丁基溴化铵 催化下反应生成对应的糖酯，制得的十四个化合物均为新化合物，其结构经过了元 素分析、IR，~1H NMR和MS确证。并对六个化合物做了KB（人口腔上皮癌细胞）、 Bel-7402（人肝癌细胞）、HCT-8（人结肠癌细胞）三种癌细胞初步生理活性测试。     

Theoretical study of reaction channels for the weakly bound complex systems created with HF,CO2, and various amines

This investigation conducted reaction channels of weakly bound complexes CO₂…HF, CO₂…HF…NH₃, CO₂…HF…NH₂CH₃, CO₂…HF…NH(CH₃)₂, and CO₂…HF…N(CH₃)₃ systems, using the Gaussian 98 package at the B3LYP/6‐311++G(3df,2pd) level. The syn‐fluoroformic acid or syn‐fluoroformic acid plus NH₃ or amine conformers are more stable than the related anti‐fluoroformic acid or anti‐fluoroformic acid plus NH₃ or amine conformers. However, the above‐mentioned weakly bound complexes are more stable than both the related syn‐ and anti‐type fluoroformic acid or acid plus NH₃ or amine conformers and their related decomposed into CO₂ + HF or CO₂ + NHR₃F (R?H, CH₃) combined molecular systems. Five reaction channels of the weakly bound complexes exist. Each channel includes weakly bound complexes and their related above‐mentioned systems. Moreover, each reaction channel contains two transition states. The transition state between the weakly bound complex and anti‐fluoroformic acid type structure (T₁₃) is significantly higher than that of internal rotation (T₂₃) between syn‐ and anti‐FCO₂H (or FCO₂H…NR₃) structures. However, the above‐mentioned T₁₃ can significantly decrease its energy by adding the third molecule NH₃ or NR₃ (R?H or CH₃). The more CH₃ that is substituted in NR₃ of the reaction channel, the lower the activation energy of the transition state in the system is affected. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005     

Some Reactions of 5-(3 or 4-Pyridyl)-1,3,4-Oxadiazoles with Amines and Hydrazines

2-Amino-and 2-hydrazino-5-(3 or 4-pyridyl)-1, 3, 4-oxadiazoles [II_i-k] have been prepared by racting 2-chloro derivatives with the corresponding amines or hydrazines, the 2-hydrazino (II_i-k) compounds that obtained were heated with carbon disulphide and alcoholic potassium hydroxide where 5-(3 or 4-pyridyl)-1,3,4-oxadiazolo (2,3-C)-1,2,4-triazole 5-thione (III_a-c) were obtained, the given structures were biologically screened.     

Synthesis,Mass Spectrometric Studies,and Biological Evaluation of 3,5-Dimethoxyhomophthalic Acid and Related Compounds

3,5-Dimethoxyhomophthalic acid was synthesized in four steps from 3,5-dimethoxycinnamic acid via a series of reactions including cyclization of 3-(3',5'-dimethoxyphenyl)propionic acid to 5,7-dimethoxy-1-indanone and oxidative decomposition of methyl-2-hydroxy-2-[5,7-dimethyoxy-1-oxo-1H-inden-2(3H)-ylidene]acetate to 3,5-dimethoxyhomophthalic acid.The synthesized compounds were characterized by elemental analysis,IR,1H NMR,and MS.The biological evaluation experiments of 3,5-dimthoxyhomophthalic acid and the related synthesized compounds were also carried out.Naturally occurring biologically active isocoumarins were prepared in a single step by the condensation of the homophthalic acid with appropriate acid chlorides.     

分子水平上低碳烷烃催化选择氧化的初步研究

烃类选择氧化在石油化工中极其重要.近二十多年来,随着石油化工原料逐步从烯烃、芳烃等不饱和烃向资源丰富和价格相对低廉的烷烃的转化,研究烷烃的氧化活化和定向转化来取代相应的烯烃和芳烃工艺具有非常重要的学术意义和工业价值.因而,烷烃的选择活化和氧化得到了世界范围内的     

Rasch模型在“化学键”概念教学评价中的应用研究

运用Rasch模型探查高二学生对"化学键"概念的认知情况，运用Conquest软件和Winsteps软件对测试结果进行分析。结果表明：基于Rasch模型编制的测试卷能客观有效地检测学生对"化学键"概念的理解，为一线教师的有效教学提供学情基础。