Theoretical study of the inhibitive properties of a group of benzimidazoles

In this work, a group of benzimidazoles, namely benzimidazole (BIM), 2‐hexyl benzimidazole (2‐HBIM), and 2‐benzyl chloride benzimidazole (2‐ClBBIM), have been studied using density functional theory (DFT) at the level of B3LYP with the 6‐31G (d) and 6‐311G (d, p) base sets in order to elucidate the different inhibition efficiencies and reactive sites of these compounds as corrosion inhibitors. Based on the calculated results, the studied molecules interact with Fe‐atoms mainly in their stable pyridine‐N protonated forms. It is found that the inhibition efficiencies of the stable protonated molecules involved in this study have a certain relation with some parameters, such as the highest occupied molecular orbital energy (E_HOMO) and the global hardness (η). The results indicate that the C (7) atoms, as the reactive sites, receive electrons from Fe‐atoms, benzene ring denote electrons to vacant orbital of Fe‐atoms. Additionally, Fukui indices and the orbital analyses suggest that 2‐ClBBIM has the highest reaction activity among the three molecules, the efficiency order of three inhibitors is found to be 2‐ClBBIM > 2‐HBIM > BIM, which accords with experimental results. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Electrochemical Behavior of Herbal Antitumor Drug Aloe‐Emodin at Carbon‐Coated Nickel Magnetic Nanoparticles Modified Glassy Carbon Electrode

The electrochemical behavior of aloe‐emodin (AE), an important herbal antitumor drug, was investigated at a carbon‐coated nickel magnetic nanoparticles modified glassy carbon electrode (CNN/GCE). A couple of well‐defined redox peaks was obtained. Some electrochemical parameters of AE at a CNN/GCE, such as the charge number, exchange current density, standard heterogeneous rate constant, were measured. The square wave voltammetry (SWV) response of AE was linear with the concentration over two concentration intervals viz. 6.24×10^?9?1.13×10^?6 M and 1.13×10^?6?1.23×10^?5 M, with a detection limit of 2.08 nM. A fast, simple and sensitive detection and analysis of AE was developed.     

Solvothermal synthesis of well-defined TiO(2) mesoporous nanotubes with enhanced photocatalytic activity

High efficiency TiO(2) photocatalyst in porous nanotubes were prepared by solvothermal alcoholysis of TiOSO(4) in the presence of carbon nanotube template.     

Development of fluorescent FeIII sensor based on chalcone

In this paper, 4-dimethylamino 2,5-dihydroxy chalcone (DMADHC), which exhibits excited state intramolecular charge transfer (ICT) characteristics, was synthesized and characterized. A sensitive optochemical sensor for Fe³⁺ ion was developed using DMADHC as fluorescence receptor. The fluorescence of DMADHC was gradually quenched with the addition of Fe³⁺ ion, which attributed to the formation of 1:1 complex between DMADHC and Fe³⁺ ion. The sensor exhibited excellent selectivity for Fe³⁺ ion over a large number of cation ions such as alkali, alkaline earth and transitional metal ions with a linear range of 3.984×10⁻⁷-1.135×10⁻⁵ and a limit of detection of 8.223×10⁻⁸ mol/L. On this basis, the sensor was preliminary applied to the determination of the content of iron ions in multi-vitamin tablet with satisfied results and the recoveries were in the 95-100% interval, and precision (n=5) was better than 5%.     

Visualizing electronic chirality and Berry phases in graphene systems using photoemission with circularly polarized light

Electronic chirality near the Dirac point is a key property of graphene systems, which is revealed by the spectral intensity patterns as measured by angle-resolved photoemission spectroscopy under various polarization conditions. Specifically, the strongly modulated circular patterns for monolayer (bilayer) graphene rotate by ±90° (±45°) in changing from linearly to circularly polarized light; these angles are directly related to the phases of the wave functions and thus visually confirm the Berry's phase of π (2π) around the Dirac point. The details are verified by calculations.     

Combining clustering and classification for remote-sensing images using unlabeled data

A joint clustering and classification approach is proposed.This approach exploits unlabeled data for efficient clustering,which is applied in the classification with support vector machine(SVM) in the case of small-size training samples.The proposed method requires no prior information on data labels,and yields better cluster structures.Through cluster assumption and the notions of support vectors,the most confident k cluster centers and data points near the cluster boundaries are labeled and used to train a reliable SVM classifier.Our method gains better estimation of data distributions and mitigates the unrepresentative problem of small-size training samples.The data set collected from Landsat Thematic Mapper(Landsat TM-5) validates the effectiveness of the proposed approach.     

X射线荧光光谱研究粮食中生命有机碳与碳化学循环

采用X射线荧光光谱(XRF)方法测定六种粮食:稻谷(大米)、小麦(面粉)、黄豆、小米、高粱和玉米中生命有机碳含量和化学元素组成,建立一种新方法测定它们的蛋白质含量.粮食中生命有机碳平均含量约为44%.黄豆中的蛋白质含量最高(42.74%),小米蛋白质含量28.56%,麦子蛋白质含量27.57%,玉米蛋白质含量24.99...     

SEM-EDXA分析不同生长应力木材细胞壁微区木质素沉积

选取具不同生长应力水平的人工林尾巨桉(Eucalyptus uroph ylla×E.grandis)正常木为研究对象,借助场发射环境扫描电子显微镜系统,结合以溴元素做标记的X射线能谱分析技术,分析了尾巨桉细胞壁微区木质素沉积与生长应力的关系.研究结果表明,木纤维细胞壁各微区间木质素含量的大小关系与生长应力高低无关,其...     

也谈中学生自学能力的培养

利用自编学案诱导学生分步自学,培养学生的自学习惯;加强学生阅读能力的培养,结合物理学科知识的联系,让学生比较、归纳,促使学生掌握自学方法;强化信息题的训练,培养信息处理能力,实现自学能力的有效提升.     

Discovery of a Novel 5-HT_(2A) Inhibitor by Pharmacophore-based Virtual Screening

The serotonin 2A(5-HT2A) receptor has been implicated in several neurological conditions and potent 5-HT2A antagonists have therapeutic effects in the treatment of schizo phrenia and depression.In this study,a potent novel 5-HT2A inhibitor 05245768 with a Ki value of (593.89±34.10) nmol/L was discovered by integrating a set of computational approaches and experiments(protein structure prediction,pharmacophore-based virtual screening,automated molecular docking and pharmacological bioassay).The 5-HT2A recept...