辉光放电原子发射光谱法快速分析生铸铁

通过对辉光光源参数-放电电流、放电电压、预溅射时间和分析时间对生铸铁标样放电强度和稳定性影响的研究,优化光源参数,建立了辉光放电原子发射光谱法同时测定生铸铁中碳、硅、锰、磷、硫等12个元素的快速分析方法。分析生铸铁试样时发现了不同灰口铸铁在碳分析结果方面存在偏差,对碳的偏差进行了讨论并通过制样条件和光源参数的调整可以有效地减小偏差。通过对不同生铸铁样品进行准确度和精密度试验,结果表明:分析结果与标准值或化学法结果一致。分析一件试样的时间仅需2~5 min。     

MIL‐53(Fe) Metal–Organic Frameworks (MOFs) as an Efficient and Reusable Catalyst for the One‐Pot Four‐Component Synthesis of Pyrano[2,3‐c]‐pyrazoles

A novel and simple approach for the efficient and rapid synthesis of pyrano[2,3‐c]‐pyrazoleshas been accomplished via the four‐component condensation reaction of malononitrile, hydrazine hydrate, ethyl acetoacetate, and substituted aldehydes using MIL‐53(Fe) metal–organic framework (MOF) as a catalyst in ethanol at room temperature. Recycling studies have shown that the MIL‐53(Fe) can be readily recovered and reused six times without significant loss of its activity. The present protocol offers the advantages including short reaction times, simple workup, high yields, elimination of toxic solvents, no chromatographic purification and recoverability of the catalyst. Also, the catalyst was fully characterized by SEM, EDX, FT‐IR, XRD, TGA and TEM analysis.     

Preparation and characterization of new inorganic–organic hybrid catalyst H3PMo12O40/Hyd‐SBA‐15 and its application in the domino multi‐component reaction

We present novel inorganic–organic hybrid catalyst to accomplish domino multi‐component reaction (MCR) for synthesis of 3‐amino‐2′‐oxospiro[benzo[c]pyrano[3,2‐a]phenazine‐1,3′‐indoline]‐2‐carbonitrile/carboxylate derivatives. This methodology offers remarkable development by easy production of H₃PMo₁₂O₄₀/Hyd‐SBA‐15 in regard to solving the problem of using harsh catalysts, also it demonstrates to be impressive and environmentally friendly in term of low reaction times and high yields.     

Analyzing functional similarity of protein sequences with discrete wavelet transform

This paper applies discrete wavelet transform (DWT) with various protein substitution models to find functional similarity of proteins with low identity. A new metric, 'S' function, based on the DWT is proposed to measure the pair-wise similarity. We also develop a segmentation technique, combined with DWT, to handle long protein sequences. The results are compared with those using the pair-wise alignment and PSI-BLAST.     

Three bits eight states photochromic recording and nondestructive readout by using IR light

A photochromic polymer film containing three different diarylethene derivatives, that is, 1,2-bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene (1), 1,2-bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene (2), and 1,2-bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene (3) was prepared. Upon UV irradiation, the three derivatives changed to their closed-ring isomers having different colors, yellow, red, and blue. They showed different spectra not only in UV/Vis region but also in the IR spectral region. Upon irradiation with visible light of appropriate wavelengths, each closed-ring isomer was selectively bleached, and three bits eight states recording was performed. The eight states could be read out nondestructively by using IR light of appropriate wavenumbers.     

聚乙烯熔体的离散松弛时间谱与熔融指数的关系

该文通过动态线性小振幅剪切震荡实验所得的聚乙烯熔体储能模量Ｇ′（ω）和耗能模量Ｇ″（ω）数据,采用最小二乘法线性回归、正则法和非线性回归法分别计算得到离散松弛时间谱,比较三种方法得到结果的差别,讨论计算参数、温度和材料对离散松驰时间谱影响．     

Photo Switchable Two-step Photochromism in a Series of Ln-Phosphonate(Ln=Dy,Gd, Tb,Y) Dinuclear Complexes

Exploring the discrete complexes with multi-step coloration is still a challenge in the field of electron transfer photochromic materials. Herein, we synthesized a series of dinuclear Ln-diphosphonate compounds[Ln=Dy(1); Gd(2); Tb(3); Y(4)] with a remarkably and reversibly photoactive coloration phenomenon. These compounds showed two-step coloration behavior, which were the first discrete architectures in the reported electron transfer photochromic complexes. This two-step coloration phenomenon was originated from the large distortion of H₃-TPT acceptors, which in turn reduced the π-conjugation of electron acceptors and slowed the decay process of electron transfer. The photogenerated stable doublet radicals originated from electron transfer from diphosphonate donor to polypyridine acceptor in these complexes were detected by UV-Vis and electron spin resonance(ESR) spectra. Furthermore, the photogenerated radicals were estimated by direct current magnetic susceptibilities and variable temperature ESR spectra, suggesting the doublet radicals in the dinuclear structure for all the compounds. This work revealed a series of discrete phosphonate-based systems with a multi-step coloration process, providing a new pathway for designing multicolor photochromic materials with potential photoswitching or other applications.     

中学化学教学中的科学思维与逻辑辨析

化学是一门具有创造性的基础科学,是环境、生命、医药、材料等科学的基础,在思维逻辑上彰显和蕴含了丰富的科学思维方法。系统总结化学科学思维方法,可以有效破解中学化学学习中的“繁,难,乱”。在多年的教学实践中,提出了化学科学多向思维方法体系,强调多层次思维过程中对多因素的立体逻辑思维辨析。重点介绍了与中学化学教学相关的零阶、初阶、中阶和高阶逻辑思维辨析的内涵,期望化学教学中重视化学思维逻辑过程,实现化学教与学在思维模式上的深层次发展与提升。     

Recasting wave functions into valence bond structures: A simple projection method to describe excited states

A method is proposed to obtain coefficients and weights of valence bond (VB) determinants from multi configurational wave functions. This reading of the wave functions can apply to ground states as well as excited states. The method is based on projection operators. Both energetic and overlap‐based criteria are used to assess the quality of the resulting VB wave function. The approach gives a simple access to a VB rewriting for low‐lying states, and it is applied to the allyl cation, to the allyl radical and to the ethene (notably to the V‐state). For these states, large overlap between VB and multi reference wave functions are easily obtained. The approach proves to be useful to propose an interpretation of the nature of the V‐state of ethene. © 2015 Wiley Periodicals, Inc.     

Hermiticity of Hamiltonian Matrix using the Fourier Basis Sets in Bond-Bond-Angle and Radau Coordinates

In quantum calculations a transformed Hamiltonian is often used to avoid singularities in a certain basis set or to reduce computation time. We demonstrate for the Fourier basis set that the Hamiltonian can not be arbitrarily transformed. Otherwise, the Hamiltonian matrix becomes non-hermitian, which may lead to numerical problems. Methods for correctly constructing the Hamiltonian operators are discussed. Specific examples involving the Fourier basis functions for a triatomic molecular Hamiltonian (J=0) in bond-bond angle and Radau coordinates are presented. For illustration, absorption spectra are calculated for the OClO molecule using the time-dependent wavepacket method. Numerical results indicate that the non-hermiticity of the Hamiltonian matrix may also result from integration errors. The conclusion drawn here is generally useful for quantum calculation using basis expansion method using quadrature scheme.