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101.
Lan Luo Ziyi Zhang Yanhua Chen Lixia Zhang Xiangfeng Bu Hanqi Zhang 《International journal of environmental analytical chemistry》2017,97(12):1178-1191
A simple and sensitive surface-enhanced Raman spectroscopy (SERS) method for the detection of safranine T (ST) and Hg2+ using silver nanoparticles (AgNPs) as substrate was developed. ST can absorb on the surface of AgNPs through electrostatic interaction, the electromagnetic effect combined with chemical adsorption effect give a notable Raman enhancement for ST. The presence of Hg2+ well decreased the absorbed ST molecules on AgNPs, leading to a significant decrease of SERS signals thus enabling to detect Hg2+. The determination conditions for SERS, including the amount of AgNPs, the concentration of NaCl, the concentration of HCl, the concentration of ST and the reaction time, were optimised. Under the optimised experimental conditions, good linear responses were obtained for ST and Hg2+ in the concentration ranges of 0.01–4.0 μmol L?1 (3.5–1403.4 ng mL?1) and 0.01–2.0 μmol L?1 (2.0–401.2 ng mL?1), the limit of detection were 3.0 nmol L?1 (1.1 ng mL?1) and 2.0 nmol L?1 (0.4 ng mL?1), respectively. The present method was subsequently applied to the determination of ST in tomato sauces and Hg2+ in environmental waters, the recoveries of ST and Hg2+ in spiked samples are 95.5–107.8% and 91.4–110.8 %, respectively. 相似文献
102.
厚薄板通用三角形位移元 总被引:1,自引:0,他引:1
本文构造出了一种具有九个自由度的厚薄板通用三角形位移单元,并给出了单元刚度矩阵显式。这种单元以其简洁的常规位移元列式可在相当宽的板厚变化范围内(包括板厚为零)获得很高的计算精度,其结果可与相应的矩形单元相比。而且不会出现剪切自锁。 相似文献
103.
5-(1H-Tetrazol-1-yl)isophthalic acid (H(2)L) reacts with Cu(II) ion forming a new metal-organic framework {[CuL]·DMF·H(2)O}(∞) (1) (DMF = N,N-dimethylformamide), with a rutile-related type net topology. Compound 1 possesses a 3D structure with 1D channels that can be desolvated to yield a microporous material. Adsorption properties (N(2), H(2), O(2), CO(2), and CH(4)) of the desolvated solid [CuL] (1a) have been studied, and the results exhibit that 1a possesses fairly good capability of gas sorption for N(2), H(2), O(2), and CO(2) gases, with high selectivity ratios for O(2) over H(2) at 77 K and CO(2) over CH(4) at 195, 273, and 298 K. Furthermore, 1a has excellent O(2) uptake at 77 K and a remarkably high quantity of adsorption for CO(2) at room temperature (298 K) and atmospheric pressure, suggesting its potential applications in gas separation or purification. 相似文献
104.
The importance of the picture change error (PCE) correction in the quasirelativistic electron density of radon atom is presented. PCE correction is considered for the infinite order two-component (IOTC) and second order Douglas-Kroll-Hess (DKH2) wave functions. Implementation details of PCE correction of electron density are outlined. The result section presents the radial distributions of electron density ρ(r) and the 4πr(2)ρ(r) function of the radon atom in the nuclear region. The PCE corrected and contaminated DKH2, IOTC electron densities are presented and compared with the Dirac-Coulomb Hamiltonian and nonrelativistic electron densities. Besides, some additional effects in electron density and SCF energy are considered, such as spin-orbit coupling, the inclusion of the Gaunt term, and the finite nucleus model effects. The effects of p(2)Vp(2) and p(2)ρ(r)p(2) analytic integral classes within IOTC Hamiltonian and PCE correction of IOTC electron density are considered. 相似文献
105.
Hu BW Zhao JP Yang Q Zhang XF Evangelisti M Sañudo EC Bu XH 《Dalton transactions (Cambridge, England : 2003)》2010,39(46):11210-11217
Two new azido-Co(II) complexes with pyrazine carboxylato ligands, [Co(N(3))(L)·H(2)O](n) (L = pyrazine-2-carboxylato) (1) and [CoNa(N(3))(2)(L)](n) (2), have been obtained by carefully tuning the Co(II):N(3)(-) ratio. Here we present the structural and magnetic characterization of these new species. Modulation of the coordination environment of Co(II) leads to a variation of the magnetic properties of the obtained compounds. Complex 1 exhibits ferromagnetically coupled [Co(2)] units that form the rungs of the ladder with a nearly negligible coupling between these units, while complex 2 is a 2D arrangement of 1D Co(II) single-chain magnets. 相似文献
106.
Yuxiang Bu 《Frontiers of Chemistry in China》2010,5(3):309-324
This feature article addresses several novel aspects regarding the peptide-mediated charge migrations, including: i) radical
exchanges with tunable radical types (σ-radical versus π-radical) and electron-transfer (ET)-channel-tunable cooperative proton-coupled
ET (PCET) mechanism, including hydrogen-atom transfer (HAT), single ET-channel PCET, double ET channel PCET, and channel-type-tunable
(σ-channel versus π-channel) PCET; ii) hole hopping migration between the active groups in the side-chains and its controllability;
iii) hole hopping through stepping-stones via a solvated “hole” form; and iv) electron hopping through positively charged
groups as stepping-stones via a solvated electron state. In particular, the controllability of the ET channels (pathways and
types) and solvated-“hole”/“electron”-based relay mechanisms are mainly mentioned. Clearly, this is an important addition
to the well-documented mechanisms for charge migration in proteins. In view of the complexity of protein charge migration,
further exploration on details of the stepping-stone-based relay mechanisms, by considering the properties and structures
of the redox active centers, their intercalators, and the real surroundings, is still needed. 相似文献
107.
Tong XL Hu TL Zhao JP Wang YK Zhang H Bu XH 《Chemical communications (Cambridge, England)》2010,46(45):8543-8545
The enantiomers of complex 1 (1a and 1b) have been obtained by spontaneous resolution upon crystallization in the absence of a chiral source. The enantiomeric nature of 1a and 1b was confirmed by circular dichroism (CD) spectra and theoretical investigation. 相似文献
108.
Cui‐Yu Niu Jiao Jiao Bin Xing Gui‐Chang Wang Xian‐He Bu 《Journal of computational chemistry》2010,31(10):2023-2037
The decomposition mechanisms of methanol on five different Pt surfaces, the flat surface of Pt(111), Pt‐defect, Pt‐step, Pt(110)(1 × 1), and Pt(110)(2 × 1), have been studied with the DFT‐GGA method using the repeated slab model. The adsorption energies under the most stable configuration of the possible species and the activation energy barriers of the possible elementary reactions involved are obtained in this work. Through systematic calculations for the reaction mechanism of methanol decomposition on these surfaces, we found that such a reaction shows the same reaction mechanism on these Pt‐based model catalysts, that is, the final products are all H (Hads) and CO (COads) via O? H bond breaking in methanol and C? H bond scission in methoxy. These results are in general agreement with the previous experimental observations. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010. 相似文献
109.
The electronic switching properties of thioacetamide dimer (TAD) were investigated using the nonequilibrium Green's function method combined with density functional theory for design of a novel molecular switch. The H‐bonded TAD can be converted upon hole‐trapping to a three‐electron (3e)‐bonded configuration with a S∴S linkage which could provide a more favorable channel for charge transfer than the before. The redox‐induced configuration conversion between the H‐bonded and the 3e‐bonded TADs could govern the charge migration through the molecular junction with a considerable difference in conduction currents. The calculated I–V characteristic curves of two configurations exhibit a switching behavior with an On‐Off ratio in a range of about 4.3–7.6 within the applied voltages. Clearly, this hypothetical scheme provides a potential way to explore the novel conformation‐dependent molecular switch. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献
110.