Surface passivated silicon nanocrystals with stable luminescence synthesized by femtosecond laser ablation in solution

We report the synthesis of silicon nanocrystals via a one-step route, namely, femtosecond laser ablation in 1-hexene under ambient conditions. The size of these silicon nanocrystals is 2.37 ± 0.56 nm as determined by transmission electron microscopy. Fourier transform infrared spectra and X-ray photoelectron spectra indicate that the surface of the silicon nanocrystals is passivated by organic molecules and is also partially oxidized by O(2) and H(2)O dissolved in the solution. These silicon nanocrystals emit stable and bright blue photoluminescence. We suggest that the photoluminescence originates from the radiative recombination of electron-hole pairs through the oxide-related centers on the surface of the silicon nanocrystals. The decay rate of the oxide-related surface recombination can be comparable to that of the direct band gap transition. In the excitation and emission spectra, a vibrational structure with nearly constant spacings (0.18 eV) is observed. We propose that the strong electron-phonon coupling between excitons and the longitudinal optical (LO) phonons of the Si-C vibration is responsible for this vibrational structure. The fluctuations in the peak resolution, about ±0.01 eV, are ascribed to the size distribution and presence of Si-O vibrations. These silicon nanocrystals offer stable luminescence and are synthesized through a "green" and simple route. They may find important applications in many fields, such as bioimaging and environmental science.     

Photocatalysis of PbS quantum dots in a quantum dot-sensitized solar cell: photovoltaic performance and characteristics

PbS QDs have been synthesized by an in situ photocatalysis method using the photocatalytic activity of nanocrystalline TiO(2) films. Both the photovoltaic response and size of the synthesized PbS QDs were analyzed. Compared with the conventional synthesis route, this method is simpler and produces less waste.     

Theoretical insights into excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,h]phenazine

1,8-Dihydroxydibenzo[a,h]phenazine (DHBP) is a new synthetic compound possessing two intramolecular hydrogen bonds; however, it has been found to exhibit the excited-state intramolecular single proton transfer (ESSPT) behaviour, in recent experiment. To explain the phenomenon reasonably, two combined methods of CASSCF/CASPT2 and DFT/TD-DFT have been employed to investigate the structural and spectral properties of its three tautomers, corresponding to the non-proton-transferred (E), the single-proton-transferred (SK) and the double-proton-transferred (DK) forms. These studies suggest that the E form is the global minimum in the S₀ state, while the SK form is the most stable in the S₁ state, both of which are responsible for the experimental absorption peak at 2.54 eV and emission band at 1.64 eV, respectively. Because of the relatively high energy barrier, the DK form will play no important role in the fluorescence emission of DHBP. The present results lend a good support to the experimental finding of single proton transfer (SPT).     

一个新的可积广义超孤子族及其自相容源、守恒律

该文利用Lie超代数B(0,1)导出一个新的广义超孤子族,借助超迹恒等式将广义超孤子族写成超双-Hamilton结构形式.其次,建立了广义超孤子族的自相容源.最后,给出了广义超孤子族的无穷守恒律.     

Integrated Solid-Phase Extraction,Ultra-High-Performance Liquid Chromatography–Quadrupole-Orbitrap High-Resolution Mass Spectrometry,and Multidimensional Data-Mining Techniques to Unravel the Metabolic Network of Dehydrocostus Lactone in Rats

Dehydrocostus lactone (DL) is among the representative ingredients of traditional Chinese medicine (TCM), with excellent anticancer, antibacterial, and anti-inflammatory activities. In this study, an advanced strategy based on ultra-high-performance liquid chromatography–quadrupole-Orbitrap high-resolution mass spectrometry (UHPLC–Q-Orbitrap HRMS) was integrated to comprehensively explore the metabolic fate of DL in rats. First, prior to data collection, all biological samples (plasma, urine, and feces) were concentrated and purified using solid-phase extraction (SPE) pre-treatment technology. Then, during data collection, in the full-scan (FS) data-dependent acquisition mode, FS-ddMS² was intelligently combined with FS-parent ion list (PIL)-dynamic exclusion (DE) means for targeted monitoring and deeper capture of more low-abundance ions of interest. After data acquisition, data-mining techniques such as high-resolution extracted ion chromatograms (HREICs), multiple mass defect filters (MMDFs), diagnostic product ions (DPIs), and neutral loss fragments (NLFs) were incorporated to extensively screen and profile all the metabolites in multiple dimensions. As a result, a total of 71 metabolites of DL (parent drug included) were positively or tentatively identified. The results suggested that DL in vivo mainly underwent hydration, hydroxylation, dihydrodiolation, sulfonation, methylation, dehydrogenation, dehydration, N-acetylcysteine conjugation, cysteine conjugation, glutathione conjugation, glycine conjugation, taurine conjugation, etc. With these inferences, we successfully mapped the “stepwise radiation” metabolic network of DL in rats, where several drug metabolism clusters (DMCs) were discovered. In conclusion, not only did we provide a refined strategy for inhibiting matrix effects and fully screening major-to-trace metabolites, but also give substantial data reference for mechanism investigation, in vivo distribution visualization, and safety evaluation of DL.     

Sulfonated carbon catalyzed oxidation of aldehydes to carboxylic acids by hydrogen peroxide

Sulfonated carbon as a strong and stable solid acid catalyst exhibited excellent catalytic performance in various acid-catalyzed reactions. Here, sulfonated carbon, as catalyst for oxidation reaction, was prepared via the carbonization of starch followed by sulfonation with concentrated sulfuric acid. N₂ physisorption, X-ray diffraction, Fourier transform infrared spectroscopy, X-ray fluorescence and acid-base titration were used to characterize the obtained materials. The catalytic activity of sulfonated carbon was studied in the oxidation of aldehydes to carboxylic acids using 30 wt% H₂O₂ as oxidant. This oxidation protocol works well for various aldehydes including aromatic and aliphatic aldehydes. The sulfonated carbon can be recycled for three times without obvious loss of activity.     

Microfluidic chip-inductively coupled plasma mass spectrometry for trace elements and their species analysis in cells

Abstract

Accurate identification and quantification of trace elements and their species in cells is an important prerequisite for the exploration of their physiological function and related mechanisms of process involving trace elements/species in human body. Inductively coupled plasma mass spectrometry (ICP-MS) is a powerful analytical instrument for trace elements detection, while it still suffers from insufficient limits of detection, interference from complex cell matrix, and incompatible sample consumption in cells analysis. Microfluidic chips which possess advantages of low sample/reagent consumption, rapid analysis speed and high spatial resolution provide perfect miniaturized and integrated platforms for cell analysis. In this article, microfluidic chip-ICP-MS techniques for trace elements and their species analysis in cells were reviewed. Both chip-based pretreatment techniques (e.g., magnetic solid phase microextraction (MSPME), monolithic capillary microextraction (MCME), liquid phase microextraction (LPME)) including chip-based array microextraction techniques for trace elements and their species analysis and droplet chip for single cell analysis were introduced. The newly developed methods of microfluidic chips in combination with ICP-MS for trace elements and their species analysis in small numbers of cells and even single cell were critically discussed, including chip-based MSPME/MCME/LPME-(electrothermal vaporization-ICP-)MS, on-line chip-based array MSPME/MCME-ICP-MS, on-line chip-based array MSPME-high performance liquid chromatography-ICP-MS and online droplet chip-time-resolved ICP-MS. These methodologies were demonstrated with high sensitivity, high throughput, good matrix resistance and low sample/reagent consumption, contributing to the quantification of trace elements/species in cells and even single cells. Relevant 20 references are included herein, and the development trend of microfluidic chip-ICP-MS techniques for cells analysis is prospected.     

Structure-based design,synthesis of novel inhibitors of Mycobacterium tuberculosis FabH as potential anti-tuberculosis agents

Mycobacterium tuberculosis FabH,an essential enzyme in mycolic acids biosynthetic pathway,is an attractive target for novel anti-tuberculosis agents.Structure-based design,synthesis of novel inhibitors of mtFabH was reported in this paper.A novel scaffold structure was designed,and 12 candidate compounds that displayed favorable binding with the active site were identified and synthesized.     

Molecular modeling of epsilon RNA from hepatitis B virus

An initial model of the HBV epsilon RNA was built by the Biopolymer module of InsightⅡ.While its three-dimensional structure was obtained through structure optimization based on molecular dynamics simulation,the two active sites were found.A comparison with the experimental result indicated that the active sites may be the binding sites of the epsilon RNA in the RT-epsilon interaction.The result will be helpful to further discussion about the mechanism of RT-epsilon interaction and the study of HBV genom...