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131.
Platonic fullerenes are those structures, either closed or open ones, covered by a single type of polygonal face. Excepting the graphite sheet, all the other nano-structures show non-zero strain energy. In this study, Platonic nanostructures, covered by polygonal faces f k , k = 5–7, are designed and optimized at Hartree–Fock HF and DFT levels of theory. Next, their stability, in terms of total energy and HOMO–LUMO gap, strain energy (by POAV theory), HOMA index of aromaticity, and Kekulé structure count, is discussed. Vibrational spectra for the open fullerenes are also given. 相似文献
132.
Beata Kurc 《Journal of Solid State Electrochemistry》2014,18(7):2035-2046
The aim of the present work was to perform a preliminary study of the physicochemical properties of hybrid organic–inorganic gel electrolytes for Li-ion batteries based on the PAN/TMS - poly(acrylonitrile)/sulfolane - polymeric matrix and surface-modified precipitated silicas. Modifications were done by means of the so-called dry method using silane U-511 3-methacryloxypropyltrimetoxysilane. Scanning electron microscopy (SEM), noninvasive back scattering method (NIBS), specific surface area (BET), the degree of modification of the silica fillers—Fourier-transform infrared spectroscopy (FT-IR), impedance analysis, and charging/discharging were carried out. It is found that the silica fillers were homogeneously dispersed in the polymeric matrix, which enhanced conductivity and electrochemical stability of porous polymer electrolytes. Applicability of the prepared gel electrolytes for the Li-ion technology was estimated on the basis of specific conductivity measurements. It was shown that modification of the silica surface by the silane causes an increase in the gel-specific conductivity by about 2 orders of magnitude as compared to gel with unmodified silica. 相似文献
133.
Chemiluminescent labelling, which is one of the promising procedures of modern immunodiagnostics, is increasingly carried out using acridinium derivatives, an oxidant, and an alkaline aqueous environment. However, the efficiency of the chemiluminescence of luminol or acridinium esters is higher in non-aqueous solvents such as dimethyl sulfoxide or acetonitrile. Therefore, the search for a new environment for the chemiluminescence reaction, especially the one characterized by a higher quantum yield of chemiluminescence, is one of the aims of current research. Using computational methods (DFT and TD DFT with PCM model of solvent), we examined thermodynamic and kinetic data concerning the chemiluminescence and competitive dark pathways. Our results suggest that better characteristics of the chemiluminescence reaction of acridinium thioester are observed in nonpolar solvents, such as methylcyclohexane, n-hexane and n-pentane, than in aqueous media used so far. Further experimental verification is necessary to confirm the possible application of proposed nonpolar solvents in chemiluminescent labelling and hence in immunodiagnostics. 相似文献
134.
Thermal behaviour of sodium oxo-salts of sulphur: Na2SO4, Na2S2O7, Na2S2O6, Na2SO3, Na2S2O5, Na2S2O4, Na2S2O3, Na2S3O6 and of sulphides Na2S and Na2S2 was studied on heating up to 1000°C. The experiments were performed with anhydrous compounds obtained from commercial products
by recrystallisation and dehydration. The stage mechanisms of decomposition of anionic sub-lattices of the salts have been
proposed basing on the Górski’s morphological classification of simple species. The thermal stability and the stage decomposition
mechanisms were correlated with the structure and the potential chemical properties of the salt anions. The thermal decomposition
processes were studied by means of thermal analysis, and the decomposition products were identified by means of X-ray phase
analysis. 相似文献
135.
Andrzej Swinarew Beata Piekarnik Zbigniew Grobelny Andrzej Stolarzewicz Jurate Simokaitienė Egle Andrikaityte Juozas V. Gražulevičius 《Macromolecular Symposia》2011,308(1):8-11
Summary: The polymerization of (9-carbazolyl)methylthiirane in the presence of cyclic oligo(potassium glycidoxide) as the macroinitiator activated 18-crown-6 leads to polythioether with the molecular masses relatively near to the calculated ones. This polythioether dispersed in a commercially available transparent polymer gives a new blue photoluminescent material. 相似文献
136.
Kolakowski BM McCooeye MA Mester Z 《Rapid communications in mass spectrometry : RCM》2006,20(22):3319-3329
The separation and ion focusing properties of High-Field Asymmetric Waveform Ion Mobility Spectrometry (FAIMS) depend on desolvated ions entering the device, leading to a compound-specific, reproducible compensation voltage (CV) for each ion. This study shows that the conditions identified for stable spray and satisfactory ion desolvation in normal electrospray ionization mass spectrometry (ESI-MS) operation might significantly differ from those required for FAIMS-MS. In a typical setup with high-flow electrospray conditions, ions could be incompletely desolvated, resulting in the formation of unidentified clusters with differing behavior in a FAIMS environment. This causes compound-specific shifts of as much as 10 V in CV values when the mobile phase composition and/or flow rate are varied. The shifts diminish and finally disappear when the flow rate of methanol, used as mobile phase, is reduced to 40 microL/min and that of acetonitrile to 20 microL/min. The reproducibility of the observed CV was determined by scanning the CV while infusing a five-component mixture into a 400 microL/min flow of methanol or 50:50 acetonitrile/water. The relative standard deviation (RSD) for these multiple scans ranged from 0.7% to 6%. Therefore, under a constant set of experimental parameters, the CV does not shift appreciably. These observations have an impact on method development strategies. High flow rates can be used with the FAIMS device, since the CV values are reproducible, but it is likely that clusters are forming. Therefore, CV scans should be performed under conditions which mimic the chromatographic elution or flow injection analysis conditions, including matrix composition, to minimize errors in CV determination. An alternative approach is to determine the liquid flow rate at which the CV becomes compound-specific and to split the mobile phase stream accordingly. These experimental results may be specific to the setup used for this study and may not be directly applicable to other instrument FAIMS devices. 相似文献
137.
Eleven free-base corroles with different electron-donating or electron-withdrawing meso substituents were characterized as to their electrochemistry and UV-visible spectroscopy in benzonitrile (PhCN) or pyridine containing tetra-n-butylammonium perchlorate (0.1 M). Six forms of the compounds with different numbers of protons and/or oxidation states were spectroscopically identified and are represented as (Cor)H3, (.Cor)H2, [(Cor)H2]-, [(.Cor)H2]2-, [(Cor)H4]+, and [(.Cor)H4]2+, where Cor is a trianionic corrole macrocycle. The electrochemistry and UV-visible properties are a function of corrole basicity, solvent basicity, and types or sizes of the meso substituents, and the compounds could be subdivided into one of two different groups, one of which comprises sterically hindered corroles and another that does not. The electroactive species in PhCN is (Cor)H3, whereas in pyridine, one inner proton dissociates, generating a mixture of (Cor)H3, [(Cor)H2]-, and pyH+. The addition of one electron to [(Cor)H2]- reversibly gives the [(.Cor)H2]2- pi-anion radical, whereas a reversible oxidation of the same species gives the neutral radical (.Cor)H2. The first one-electron reduction of (Cor)H3 occurs at the macrocycle in PhCN, but the initial product rapidly converts to [(Cor)H2]-, which undergoes additional reversible redox reactions at the conjugated pi-ring system. The first oxidation of (Cor)H3 in PhCN leads to a mixture of (.Cor)H2 and [(Cor)H4]+, both of which could be further oxidized or reduced. The UV-visible spectra of [(Cor)H4]+ were measured in PhCN after titrations with trifluoroacetic acid, after which selected samples were examined as to their electrochemistry. The HOMO-LUMO gaps of [(Cor)H2]-, (Cor)H3, and [(Cor)H4]+ were also determined. 相似文献
138.
An X-ray fluorescence method (XRF) is presented that allowed low detection limits (at the 0.1–23 ng mL−1 level) to be obtained for Cr, Mn, Fe, Ni, Zn, Sr, Pb, Bi and Br in water. The samples were prepared using a thin layer method. Trace elements were determined via the calibration curve and standard addition. Absorption effects and inhomogenities in prepared samples were checked for using the emission–transmission method and internal standards, respectively. The results from the XRF method were compared with the results from the inductively coupled plasma atomic emission spectrometry method.
相似文献
139.
Godlewska-Zyłkiewicz B 《Analytical and bioanalytical chemistry》2006,384(1):114-123
There are innumerable strains of microbes (bacteria, yeast and fungi) that degrade or transform chemicals and compounds into
simpler, safer or less toxic substances. These bioprocesses have been used for centuries in the treatment of municipal wastes,
in wine, cheese and bread making, and in bioleaching and metal recovery processes. Recent literature shows that microorganisms
can be also used as effective sorbents for solid phase extraction procedures. This review reveals that fundamental nonanalytical
studies on the parameters and conditions of biosorption processes and on metal–biomass interactions often result in efficient
analytical procedures and biotechnological applications. Some selected examples illustrate the latest developments in the
biosorption of metals by microbial biomass, which have opened the door to the application of microorganisms to analyte preconcentration,
matrix separation and speciation analysis. 相似文献
140.
Preparation and characterization of lithium niobate as a novel photocatalyst in hydrogen generation 总被引:2,自引:0,他引:2
Beata Zielińska Ewa Borowiak-Palen Ryszard J. Kalenzuk 《Journal of Physics and Chemistry of Solids》2008,69(1):236-242
Several chemical compounds based lithium niobate have been tested in the reaction for the photocatalytic hydrogen generation. The photocatalysts have been prepared by impregnation of Nb2O5 in the aqueous solution of lithium hydroxide and then the calcination at the temperature range of 400-650 °C. In this report, we present the interesting study showing that the most active catalyst for the photocatalytic generation of hydrogen is the one containing two lithium niobate phases such as LiNbO3 and LiNb3O8. It means that the lithium niobates based catalyst without any further modification or doping can be applied as a novel material for this process. 相似文献