Assessing the nucleophilic character of 2-amino-4-arylthiazoles through coupling with 4,6-dinitrobenzofuroxan: Experimental and theoretical approaches based on structure-reactivity relationships

A kinetic study of the reactions of potentially bioactive 2-amino-4-arylthiazoles with highly reactive 4,6-dinitrobenzofuroxan (DNBF) is reported herein in acetonitrile solution. The complexation reaction was followed by recording the UV–vis spectra with time at λ_max = 482 nm. Electronic effects of substituents influencing the rate of reaction have been studied using structure-reactivity relationships. It is shown that the Hammett plot relative to the reaction of DNBF with 2-amino-4-(4-chlorophenyl)thiazole exhibit positive deviation from the log k₁ versus σ correlation, while it showed excellent linear correlation in terms of Yukawa–Tsuno equation. It has be noticed that the nonlinear Hammett plot observed for 2-amino-4-(4-chlorophenyl) thiazole is not attributed to a change in rate-determining step but is due to nature of electronic effect of substituent caused by the resonance of stabilization of substrates. The second-order rate constant (k₁) relating to the bond C–C and C-N forming step of the complexation processes of DNBF with 4-substituted-aminothiazoles and 2-amino-5-methyl-4-phenylthiazole, respectively, is fit into the linear relationship log k = s_N (N + E), thereby permitting the assessment of the nucleophilicity parameter (N) of the 2-amino-4-arylthiazoles of the range (4.90 < N < 6.85). 2-amino-4-arylthiazoles is subsequently ranked by positioning its reactivity on the general nucleophilicity scale developed recently by Mayr and coworkers (2003) leading an interesting and a direct comparison over a large domain of π-, σ -, and n-nucleophiles. The global electrophilicity/nucleophilicity reactivity indexes of the 2-amino-4-arylthiazoles have been investigated by means of a density functional theory (DFT) method. .     

A likelihood-based method for haplotype association studies of case-control data with genotyping uncertainty

This paper discusses the associations between traits and haplotypes based on Fl (fluorescent intensity) data sets. We consider a clustering algorithm based on mixtures of t distributions to obtain all possible genotypes of each individual (i.e. "GenoSpec-trum"). We then propose a likelihood-based approach that incorporates the genotyping uncertainty to assessing the associations between traits and haplotypes through a haplotype-based logistic regression model. Simulation studies show that our likelihood-based method can reduce the impact induced by genotyping errors.     

一类含参广义集值拟变分包含组的解的灵敏性分析

本文引入了一类新的含参广义集值拟变分包含组,应用隐预解算子技巧,建立了该类变分包含组与一类不动点问题的等价性,在适当的条件下,分析了含参广义集值拟变分包含组的解的灵敏性,所得结果推广改进了最新文献中的许多结果．     

Parametric oscillation at 2.1 μm in periodically poled RbTiOAsO4

An Nd:YAG laser-pumped periodically poled RbTiOAsO₄ (PPRTA) optical parametric oscillator (OPO) near degeneracy is reported. At a pump power of 3.7 W, a net conversion efficiency of 43% was obtained. These crystals were found to be phase-matchable for the higher order quasi-phase-matched second-harmonic generation (SHG) in the visible range. Detailed analyses of the phase-matching properties for these processes were made by using the published Sellmeier and thermo-optic dispersion formulas.     

我国上市公司资本结构决策的实证研究

本在已有资本结构理论研究成果的基础上，对30家沪市上市公司的资本结构进行了实证研究，提出了在我国资本市场环境下优化企业资本结构的对策建议。     

Theoretical Study on the Reaction Mechanism between Dichlorocarbene and Armchair Single-walled Carbon Nanotubes

1 INTRODUCTION Carbon nanotubes have many potential applica- tions due to their unique structures and properties[1～4]. Physicists have been studying their electrical, me- chanical and other properties since their discove- ries[5, 6]. Recently, chemists are interested in carbon nanotubes because their properties can be altered by chemical functionalization[7～14], and these functiona- lized nanotubes can undergo further chemical trea- tment. So the potential application range of such na- …     

束晕-混沌的复杂性理论与控制方法及其应用前景

本文系统论述涉及强流加速器等强流离子束装置中产生的束晕-混沌的复杂性理论与控制方法及其应用前景。强流离子束在核材料生产与增殖、洁净核能、放射性废物嬗变、放射性药物生产、重离子聚变、高能物理、核科学与工程、国防与民用工业和医疗等许多方面都有极其重要的应用潜力和诱人的发展前景。尤其是，近年来强流加速器驱动的放射性洁净核能系统是国内外关注的热门课题，因为它比常规核电更安全、更干净、更便宜。但是，强流离子束形成的束晕-混沌的复杂性现象已引起了国内外广泛关注，需要加以抑制、控制和消除这类现象，解决这一难题已经成为强流离子束应用中的关键问题之一。目前不仅必须深入研究这类束晕-混沌的复杂特性及其产生的物理机制，而且需要研究如何实现对束晕-混沌的有效控制，并寻求和发展其新理论、新方法和新技术。这就向强流离子束物理和非线性-复杂性科学及其技术提出了一系列极富挑战性的新课题。本文结合国内外的研究概况，根据我们多年来的研究成果，特别是我们首创性地提出了一些束晕-混沌的有效控制方法，它们包括：非线性反馈控制法，小波反馈控制法，变结构控制法，延迟反馈控制法，参数自适应控制法等，进行重点的介绍。对上述课题当前的主要进展及相关问题进行系统的总结和比较全面综述的评论。最后，指出该领域今后的研究方向，以推动这个崭新领域的深入研究和应用发展。     

A New Two‐Dimensional Coordination Polymer of Mercury(II) with very High Thermal Stability

A 2D Hg^II coordination polymer containing ligands 1,2,4‐triazole (Htrz) and thiocyanate, [Hg(μ₃‐trz)(SCN)]_n ( 1 ) has been synthesized and characterized by elemental analysis and IR spectroscopy. The single‐crystal X‐ray data show the coordination number of Hg atoms is four and the ligand trz^? acts as a three‐fold donor. The thermal stability of compound 1 was studied by thermal gravimetric and differential thermal analyses. The composition and formation of the complex in methanol solution were found to be in support of its solid state structure.     

Mid-infrared generation based on a periodically poled LiNbO3 optical parametric oscillator

We report a nanosecond Nd:YVO_4-pumped optical parametric oscillator (OPO) based on periodically poled LiNbO_3 (PPLN). Tuning is achieved in this experiment by varying the temperature and period of the PPLN. The design of double-pass singly resonant oscillator (DSRO) and confocal cavity enables the OPO threshold to be lowered considerably, resulting in a simple, compact, all-solid-state configuration with the mid-infrared idler powers of up to 466mW at 3.41μm.     

Smoothing estimation of rate function for recurrent event data with informative censoring

This paper proposes kernel estimation of the occurrence rate function for recurrent event data with informative censoring. An informative censoring model is considered with assumptions made on the joint distribution of the recurrent event process and the censoring time without modeling the censoring distribution. Under the validity of the informative censoring model, we also show that an estimator based on the assumption of independent censoring becomes inappropriate and is generally asymptotically biased. To investigate the asymptotic properties of the proposed estimator, the explicit form of its asymptotic mean squared risk and the asymptotic normality are derived. Meanwhile, the empirical consistent smoothing estimator for the variance function of the estimator is suggested. The performance of the estimators are also studied through Monte Carlo simulations. An epidemiological example of intravenous drug user data is used to show the influence of informative censoring in the estimation of the occurrence rate functions for inpatient cares over time.