Enhancement of the solubilities of polycyclic aromatic hydrocarbons by weak hydrogen bonds with water

Summary The thermodynamics of mobile order is applied to predict the aqueous solubility of liquid and solid aliphatic and polycyclic aromatic hydrocarbons. The solubility values are mainly determined by the magnitude of the hydrophobic effect. However, contrary to the solubilities of the alkanes, the solubilities of polycyclic aromatic hydrocarbons in water predicted in absence of solute-solvent hydrogen (H) bonds are systematically too low. This shows the contribution of weak specific interactions between the OH groups and the electrons of the aromatic substances. According to the theory, these interactions are characterized by a stability bility constant K_o which can be derived from solubility data. At 25°C, this constant amounts to 80 cm³/mol, the order of magnitude of which can be explained by the competition of these intermolecular bonds with the rather weak self-association bonds in the secondary chains of water.     

2-Polyfluoroalkylchromones. 9. Synthesis and structures of 5-(2-hydroxyaryl)-7-polyfluoroalkyl-1,4,8-triazabicyclo[5.3.0]dec-4-enes

2-Polyfluoroalkylchromones reacted with diethylenetriamine at 20 °C to form the corresponding 1,4,8-triazabicyclo[5.3.0]dec-4-ene derivatives. The crystal structures of 5-(2-hydroxyphenyl)-7-trifluoromethyl-1,4,8-triazabicyclo[5.3.0]dec-4-ene and 1-(2-aminoethyl)-7-(2-hydroxy-5-methoxyphenyl)-5-(1,1,2,2-tetrafluoroethyl)-2,3-dihydro-1H-1,4-diazepine were established by X-ray diffraction analysis.     

Functionalization of the macropolyhedral borate anion cluster [B22H22]: isolation and characterization of the OH and OEt derivatives

Preparation and characterization of the first derivatives of the fused macropolyhedral anion [B₂₂H₂₂]²⁻ are reported. The species [B₂₂H₂₁OH]²⁻ (1) and [B₂₂H₂₁OEt]²⁻ (2) are obtained from workup of the products of the reaction between HgBr₂ and [NBzlEt₃]₂[B₂₂H₂₂]; a cluster involving the conjoining of a closo-B₁₂ icosahedron with a nido-B₁₀ cluster. Washing the products with ethanol followed by thin-layer chromatography allows the isolation of 1 and 2, reproducibly, in yields of 27 and 20%, respectively. The species were characterized by NMR spectroscopy, elemental analysis and X-ray diffraction studies. The crystal structure determinations of the two species identify novel features. Apparently the influence of the O atoms in the ions [B₂₂H₂₁OH]²⁻ and [B₂₂H₂₁OEt]²⁻ results in the lengthening of what was a gunwale B---B connection adjacent to the junction of the two cages such that the distances are 2.180 and 2.230 Å, respectively. These latter are longer than the corresponding distance in the parent species [B₂₂H₂₂]²⁻, which is 2.09 Å; quite long for a normal B---B distance. Thus it is assumed that these B atoms, in 1 and 2, one of which bears the substituent, are not bonded to each other.     

Phase Transitions Induced by Top-Priority of Randomization

We study the characteristics of phase transition to take the top-priority of randomization in the rules of NaSch model (i.e.noise-first model) into account via computing the relaxation time and the order parameter.The scaling exponents of the relaxation time and the scaling relation of order parameter,respectively,axe obtained.     

一种高性能太阳敏感器复合光学系统设计

以夫朗禾费衍射理论为基础,结合微透镜,设计了一种高性能的数字式太阳敏感器复合光学系统。分析了光学系统的组成,建立了光学系统的数学模型,设计了光学系统的焦距、孔径和微透镜参量,并进行了成像的数值仿真。仿真结果表明,与基于掩模的光学系统相比,这种新型的复合光学系统成像光斑能量分布集中,保证计算光斑中心位置的高精度,使敏感器具有大视场和高精度的特点。     

2,2-双(4-氯-2-氟苄基)丙二酸二乙酯的晶体结构和密度泛函理论研究

标题化合物是一个重要的精细化工中间体,可用于制备嘧啶类、吡唑类等产品.本文利用红外光谱(IR)、质谱(MS)、核磁共振氢谱(1 H NMR)、核磁共振碳谱(13 C NMR)和X-射线单晶衍射对此化合物进行了表征,并在B3LYP/6-311G(d,p)模式下使用密度泛函理论(DFT)计算了此化合物的最稳定晶体结构以及最...     

Chemical composition and phase identification of sodium titanate nanostructures grown from titania by hydrothermal processing

Fine titanium dioxide particles were hydrothermally treated in a sodium hydroxide aqueous solution. The treatment extended from 1 to 6 days leading to belt-like and wire-like structures of a metastable phase of sodium titanate, with typical widths and diameters between 8 and 40 nm, and lengths from 100 nm to several micrometers. These conclusions are supported by X-ray photoelectron spectroscopy, X-ray diffraction, Raman spectroscopy and high resolution transmission electron microscopy. The latter method revealed two set of space fringes with characteristic distances of 0.29 and 0.34 nm. These distances could correspond to the lattice spacing of and planes in Na₂Ti₆O₁₃ compounds. The nanomaterial was found to be stable up to temperatures as high as 200 or depending on the reaction time and the concentration.     

无穷积分余项与其被积函数比值的收敛阶

对一类函数的无穷积分余项与该函数的比值得到当x趋于无穷大时的收敛阶,这类函数是幂函数与指数函数的乘积函数,并将其应用到Mittag-Leffler函数.同时考虑了对应的级数情形.     

ICF系统中全息透镜聚焦特性及衍射效率分析

根据全息透镜的工作原理,利用光线追迹法对其聚焦特性进行了理论分析。使用标量衍射法分析了全息透镜的衍射效率,讨论了不同的光栅槽型对其衍射效率的影响。对分析过程中所涉及到的有关近似处理方法的使用和影响进行了说明,讨论了全息透镜用作取样光栅的优点。     

Effects of laser irradiation on optical properties of a-Se100−x Te x thin films

The effect of laser irradiation on the optical properties of thermally evaporated Se_100?x Te _x (x=8, 12, 16) chalcogenide thin films has been studied. The result shows that the irradiation causes a shift in the optical gap. The results have been analyzed on the basis of laser irradiation-induced defects in the film. The width of the tail of localized state in the band gap has been evaluated using the Urbach edge method. As the irradiation time increases, the values of the optical energy gap for all compositions decrease, while tail energy width increases. It is also observed that the optical energy gap decreases with increasing Te content in the alloy. These changes are a consequence of an increment in disorder produced by laser irradiation in the amorphous structure of thin film.