Heterolytic and Homolytic N-NO Bond Dissociation Energies of N-Nitroso-benzenesulfonylmethylamines in Acetonitrile

Great interests have been accumulated in recent years in the chemistry and biochemistry of nitric oxide (NO) since the remarkable discoveries of its key roles in a wide range of human physiological processes. To elucidate the mechanistic details of NO migration from its donor to its acceptor, it is necessary to determine the Y-NO bind energy that registers the thermodynamic driving force for NO release and capture. In this paper the heterolytic and homolytic N-NO bond dissociation energies [ i. e., △Hhet(N-NO) and △Hhomo(N-NO)] for ten N-nitroso-p-substituted-benzensulfonyl methylamines in acetonitrile are offered, which were obtained from titration calorimetry and thermodynamic cycles, respectively (Scheme 1).     

带相变的铸坯热弹塑性应力分析基本方程

本文讨论了温度、相变、应力间的耦合关系，给出了铸坯在考虑相变时的热弹塑性蠕变的本构关系，以及计算铸坯内应力的有限元迭代公式。     

Identification of metabolites of halofantrine, a new candidate anti-malarial drug, by gas chromatography-mass spectrometry.

Two previously unknown metabolites of halofantrine, a candidate anti-malarial drug, have been isolated by thin-layer chromatography from the plasma of dogs administered a single oral dose of 60 mg/kg. Their identifies were investigated after trimethylsilylation by gas chromatography-mass spectrometry under electron-impact and negative-ion chemical ionization conditions. The structural assignment was further confirmed by using a combination of elemental composition analysis of all the isotope peaks at low mass resolution and isotope pattern matching. These two metabolites were formed by modification of the dibutylaminopropyl side-chain of the parent compound involving deamination and oxidation or reduction.     

截断情况下线性回归模型响应变量均值的经验似然

本文讨论了在带有截断情况的线性回归模型中 ,响应变量均值的估计问题 .将经验似然的方法应用到带有截断情况的回归模型中 ,在估计响应变量的均值时构造了调整的经验似然统计量 ,证明了在一定的条件下 ,该统计量渐近服从 χ2 分布 ,给出了均值的置信区间 ,并与正态下得到的结果进行了比较 ,模拟的结果说明了经验似然的优良性 .     

Difference in micellar properties of sodium dodecyl sulfonate from sodium 4-decyl naphthalene sulfonate in D2O solution studied by 1H NMR relaxation and 2D NOESY

¹H chemical shift changes of sodium 4-decyl naphthalene sulfonate (SDNS) at 313 K show that its critical micellar concentration lies between 0.82 and 0.92 mmol/dm³, which is in the same range as that of the previous study at 298 K. The spin–lattice relaxation time, spin–spin relaxation time and two-dimensional nuclear Overhauser enhancement spectroscopy experiments give information about the structure of the SDNS micelle and the dynamics of the molecules in the micelle. The size of the SDNS micelle remains almost unchanged in the temperature range from 298 to 313 K as deduced by analyzing the self-diffusion coefficient. Special arrangement of the naphthyl rings of SDNS in the micelles affects the packing of these hydrophobic chains. The methylene groups of the alkyl chain nearest the naphthalene groups penetrate into the aromatic region, which results in a more tightly packed hydrophobic micellar core than that of sodium dodecyl sulfonate.     

玻璃中CdSeS纳米晶体的室温光致发光谱

对掺有过饱和的镉、硒和少量硫的玻璃在500～800℃分别退火4h,生长了不同尺寸的CdSe_1-xS_x纳米晶体。测量了纳米晶体的室温吸收光谱和光致发光(PL)光谱,550℃生长的样品在300～800nm的范围没有观察到吸收和发光峰,表明温度低于550℃玻璃中不能形成纳米晶体。生长温度在600～650℃,纳米晶体的PL光谱主要为两个宽的发光带,即带边激子发光带和通过表面态复合的发光带。随着生长温度的升高,带边复合发光的蓝移减小,通过表面态的发光逐渐消失,并出现了叠加于宽发光带上的一系列明显的弱发射峰。不同温度生长的样品中,叠加峰的能量相同。同一样品中叠加峰的能量不随激发光波长的变化而变化。     

A phloroglucinol derivative with a new carbon skeleton from Hypericum perforatum (Guttiferae)

Examination of the aerial parts of a Chinese herbal medicine yielded a novel metabolite, perforatumone 1, which is characterized by its unique carbon skeleton. Its structure was determined by detailed spectroscopic analysis.     

Facile one-step synthesis of a thia-bridged bis-1,10-phenanthroline macrocycle

An efficient one-pot synthesis of a macrocyclic ligand, consisting of two 1,10-phenanthroline nuclei bridged by sulfur, is described. A spectrophotometric investigation reveals the isolated compound to be the mono-trifluoroacetate salt. Symmetrical NH- and S-bridged tetradentate ligands were also synthesized by the new method.     

Periodic solutions of a second order forced sublinear differential equation with delay

In this paper, existence criteria are established for the existence of periodic solutions of a second order sublinear differential equation with delay and forcing function. Our method is based on careful a priori estimation and continuation theorems, and our sublinear condition is an improvement of the boundedness condition in some recent results.     

Optimal shape design for packaging containing heating elements by inverse heat transfer method

The present study is concerned with the determination of the optimal shape for a package containing multiple heating elements. The optimization tool has been developed based on the inverse heat transfer (IHT) approach, incorporating a direct problem solver, a numerical grid generator, a direct-differentiation sensitivity analyzer, and the conjugate gradient method. Shape design that leads to a specified outer surface temperature distribution is predicted by the approach. In this study, the effects of internal heat generation on optimal shapes of the packagings have also been evaluated. Several practical cases with various imbedded heating elements and thermal conditions are studied. Results show that the approach provides an efficient computer-aided design scheme for the shape profile determination.