取代1-氯蒽醌中分子内卤键的电子密度拓扑分析

运用量子化学密度泛函B3LYP方法,在6-311＋＋G（d,p）基组水平上对邻位和间位取代1-氯葸醌的分子内卤键进行了研究．用电子定域函数和“分子中的原子,,理论对分子内卤键的性质进行了电子密度拓扑分析．通过对计算得到的密度矩阵进行σ-π兀分离,得到了π-键的键径和分子图,并讨论了。电荷密度和兀电荷密度对卤键的影响．结果表明,键鞍点和环鞍点处的电子密度拓扑性质均可作为衡量分子内卤键强度的量度．键鞍点和环鞍点处的电荷密度P越大,键鞍点与环鞍点的距离越大,卤键强度越大．除σ电荷密度外,π电荷密度对分子内卤键的性质也有明显影响．     

Molecular engineering and biomedical applications of ultra-sensitive fluorescent probe for Ag+

A series of probes KJ-x (x = 1−3) with carbon chains of different lengths based on the matrix of rhodamine B were engineered to detect Ag⁺ in aqueous solution in this work. Among them, KJ-1 is selected as the best option after in vitro investigation in view of its most sensitive and rapid response to Ag⁺, whose possible sensing mechanism is studied by experimental investigation and theoretical calculation. To identify the practical application of the probe, the detection of Ag⁺ in nonantibiotic fungicide Silver&Health and differentiation between normal hepatocytes and hepatoma cells using confocal imaging was conducted.     

The electron microanalyzer (EPMA): a powerful device for the microanalysis of filled polymeric materials

The electron probe microanalyzer is a device often used in the field of geology or in the glass and steel industries. However, it is barely known or used in the polymer field. Thus, in this paper, we investigate the use of electron probe microanalyzer for polymer microanalyses and compared it with a scanning electron microscope equipped with an energy dispersive spectrometer. To show the unique potential of this technique only develop in our lab for polymer application, three different samples were studied: (i) a fire protective epoxy‐based coating submitted to aging in salt water, (ii) the distribution of organometallic catalysts into a thermal isolative silicone polymer, and (iii) the fouling growth of milk protein (biopolymer) on a stainless steel surface. Compared to an energy dispersive spectrometer, with an electron probe microanalyzer it is possible to quickly create X‐ray mappings of low concentration elements at a good resolution, as well as allowing the interpretation of the mechanism of action for the three samples which was impossible using only an energy dispersive spectrometer because of its too low detection resolution. Copyright © 2015 John Wiley & Sons, Ltd.     

High-Affinity Ratiometric Fluorescence Probe Based on 6-Amino-2,2′-Bipyridine Scaffold for Endogenous Zn2+ and Its Application to Living Cells

Zinc is an essential trace element involved in many biological activities; however, its functions are not fully understood. To elucidate the role of endogenous labile Zn²⁺, we developed a novel ratiometric fluorescence probe, 5-(4-methoxyphenyl)-4-(methylsulfanyl)-[2,2′-bipyridin]-6-amine (6 (rBpyZ)) based on the 6-amino-2,2′-bipyridine scaffold, which acts as both the chelating agent for Zn²⁺ and the fluorescent moiety. The methoxy group acted as an electron donor, enabling the intramolecular charge transfer state of 6 (rBpyZ), and a ratiometric fluorescence response consisting of a decrease at the emission wavelength of 438 nm and a corresponding increase at the emission wavelength of 465 nm was observed. The ratiometric probe 6 (rBpyZ) exhibited a nanomolar-level dissociation constant (K_d = 0.77 nM), a large Stokes shift (139 nm), and an excellent detection limit (0.10 nM) under physiological conditions. Moreover, fluorescence imaging using A549 human lung adenocarcinoma cells revealed that 6 (rBpyZ) had good cell membrane permeability and could clearly visualize endogenous labile Zn²⁺. These results suggest that the ratiometric fluorescence probe 6 (rBpyZ) has considerable potential as a valuable tool for understanding the role of Zn²⁺ in living systems.     

Effect of the Terminal Acceptor Unit on the Performance of Non-Fullerene Indacenodithiophene Acceptors in Organic Solar Cells

Four acceptor–donor–acceptor (A–D–A)-type molecules bearing indacenodithiophene as donating central core and various end-capping acceptor units have been designed and synthesised as n-type materials suitable for organic solar cells (OSCs). The studied optical and electrochemical properties supported by theoretical calculations revealed that the nature and the strength of the terminal groups exert a decisive influence on the polymer bulk-heterojunction OSC performance.     

ChemInform Abstract: Molecular Structure of Chromium Tetrafluoride in the Gas Phase

is determined by electron diffraction at 195-220 °C. The diffraction patterns are completely consistent with a molecule of tetrahedral (Td) symmetry.     

First Experimental Quantitative Charge Density Studies of Advanced Intermediate of Vitamin D Analogues

Vitamins D are a group of fat-soluble secosteroids which play a regulatory role in the functioning of most cells. Rational design of new vitamin D analogs, of increased therapeutic potency and lowered calcemic side effects, requires high-resolution initial structures and a deep understanding of interactions with the molecular targets. In this paper, using quantum crystallography, we present the first determination of the experimental quantitative charge density of an advanced intermediate of vitamin D analogues as well as a reconstruction of the theoretical electron density of final vitamin D analogues. Application of these methods allows for topological and electrostatic interaction energy analysis. We showed that the A-ring chair conformation has a significant influence on the topological properties of vitamin D compounds. Moreover, the interactions between the CD-ring and side-chain additionally stabilize the crystal structure. These results are supported by our theoretical calculations and previous biological studies.     

双脉冲电子束源实验研究

利用现有2MeV直线感应注入器,通过改造,将其次级功率源和8个感应腔分成2组,使之交替工作,建立了一台双脉冲电子束源。二极管电压脉冲幅度达到1MeV,电子束脉冲持续时间为120ns,脉冲间隔可以根据需要在100~500ns间进行调节。实验结果表明：该双脉冲电子束源可以产生双脉冲电子束,其电压幅度差值小于2%,束流可达3kA,并且工作稳定,利用该装置可以进行多脉冲二极管物理和天鹅绒多脉冲发射特性实验研究。     

A lateral super-resolution differential confocal technology with phase-only pupil filter

In order to achieve a higher lateral resolution required for ultraprecision measurement of microstructural workpieces, phase-only pupil filtering differential confocal microscopy (PFDCM), a new approach is proposed based on the differential confocal microscopy (DCM), which uses a three-zone phase-only pupil filter with lateral super-resolution capability obtained through optimized design to change the distribution of DCM three-dimensional point spread function, so that the DCM lateral resolution is therefore significantly improved while its axial resolution is slightly improved. Preliminary experimental comparison and analyses indicate that, the lateral and axial resolutions of PFDCM are better than 0.2 μm and 2 nm, respectively, when wavelength of incidence laser beam , numerical aperture of measuring lens NA=0.85, and lateral spot size with a three-zone phase-only pupil filter G_T=0.65. It is therefore concluded that PFDCM is a new approach to further improvement of lateral resolution in laser probe measurement systems.