2-F-环氧丁烷与几种生物小分子间的赝氢键结构

采用密度泛函B3LYP(Becke,three-parameter,Lee-Yang-PaH)/6-311++G**和HF(Hartree Fock)/6-311++G**方法,从理论上探讨了2-F-环氧丁烷分别与几种常见而重要的生物小分子咪唑(Iminazole)、噻唑(Thiazole)和恶唑(Oxazo1e)等分子间的弱相互作用,发现分子间同时存在N…H常规氢键和C-F…H-C赝氢键结构.弱相互作用能计算表明3个复合物的相对稳定性相当.计算结果表明,在C-F…H-C赝氢键结构中,与电子的直接供体F密切相关的共价键C-F键长增大,伸缩振动的频率红移,而作为电子受体的H-C基团,其C-H键伸缩振动光谱蓝移;另外,电子密度拓扑性质表明C-F…H-C赝氢键的共价性及离子性均与常规氢键相当.     

ICP-AES测定饮用天然矿泉水中10种微量元素

ICP- AES直接测定饮用天然矿泉水中 Fe、Pb、Cu、Cr、Cd、Zn、Sr、Ag、Ba、Li10种元素。方法简捷 ,快速 ,准确。相对标准偏差 <5 .4 % ,加标回收率 95 %— 10 5 %。     

Pressure-driven flow of a rate-type fluid with stress threshold in an infinite channel

In this paper we extend some of our previous works on continua with stress threshold. In particular here we propose a mathematical model for a continuum which behaves as a non-linear upper convected Maxwell fluid if the stress is above a certain threshold and as a Oldroyd-B type fluid if the stress is below such a threshold. We derive the constitutive equations for each phase exploiting the theory of natural configurations (introduced by Rajagopal and co-workers) and the criterion of the maximization of the rate of dissipation. We state the mathematical problem for a one-dimensional flow driven by a constant pressure gradient and study two peculiar cases in which the velocity of the inner part of the fluid is spatially homogeneous.     

Synthesis of Heterobactins A and B and Nocardia Heterobactin

The synthesis of the Rhodococcus erythropolis siderophores heterobactins A and B, and the structurally related Nocardia heterobactin, is described. Two approaches for the assembly of these asymmetric ligand donor chelators are explored. In the first approach, a scheme predicated on the biosynthesis of the Paracoccus denitrificans siderophore, parabactin, is employed. In this approach, the central donor synthon is added last. In the second scheme, the central donor and the terminal 2,3-dihydroxybenzoyl fragment are first fixed to the ligand’s d-ornithine backbone. This is followed by condensation with the cyclic ornithine hydroxamate glycine segment. The schemes offer a flexible approach to other heterobactins. Job’s plots suggest that heterobactin A and Nocardia heterobactin form 1:1 ligand/metal complexes, while heterobactin B forms a 3:2 ligand/metal complex.     

流动注射-电感耦合等离子体发射光谱法测定天然水中的钙和镁

本文采用流动注射－电感耦合等离子体发现光谱联用技术测定了天然水中的钙、镁元素。考察了试液的雾化和曝光时间及载气压力等因素对分析信号的影响。通过与气动连续进样的对比，测出了钙、镁在流动注射进样下的分散系数。本法在测定钙、镁含量高的水性时，不需对试样进行稀释处理。对五个水样中钙、镁的分析结果与EDTA络合滴定法相吻合。     

Transport and sedimentation of solid particles in Bénard hexagonal cells

The motion of particles moving under gravity in the velocity field of a liquid in a Bénard hexagonal cell is studied experimentally and numerically for Stokes flow conditions. We then explain the settlement of particles in the centers of cells to form a regular quincunx. It is found that sedimentation also occurs preferentially along the lines connecting the centers of adjacent cells to form a triangle deposition tessellation. Finally, it is explained why particles occupy the central part of each convective cell while the peripheral part of the cell quickly becomes limpid. Numerical results are in agreement with the experimental observations of Bénard and those of the present study.     

Relationships between mastication conditions and rheological behavior of a natural rubber

The mastication of natural rubber results in the shortening of the long molecular chains, which affects the viscosity of the material. Mechanical and thermo-oxidative breakdowns are the two major factors that interfere during mastication and processing of natural rubber. In an attempt to characterize the viscous behavior of a such product during processing, rheological properties of unvulcanized rubber are studied with a capillary rheometer and a parallel plate rheometer, in small amplitude oscillatory shear. An investigation is carried out with an internal mixer to determine the effect of mastication and temperature on the rheological properties. The influence of thermomechanical effect is quantified as a function of the specific energy and mastication temperature. Depending on mastication conditions, the variation of viscosity may be important and its decrease is quantified by integrating the specific energy and the mastication temperature in a Carreau-Yasuda model.     

Communiols A-D: new mono- and bis-tetrahydrofuran derivatives from the coprophilous fungus Podospora communis

Communiols A-D (1-4), new tetrahydrofuran and bis-tetrahydrofuran derivatives, have been isolated from cultures of the coprophilous fungus Podospora communis, and identified by spectroscopic methods.