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131.
Zhao Y Zhang J Wang B Kim SH Fang A Bogdanov B Zhou Z McClain C Zhang X 《Journal of chromatography. A》2011,1218(18):2577-2583
A method was developed to calculate the second dimension retention index of comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC/TOF-MS) data using n-alkanes as reference compounds. The retention times of the C(7)-C(31) alkanes acquired during 24 isothermal experiments cover the 0-6s retention time area in the second dimension retention time space, which makes it possible to calculate the retention indices of target compounds from the corresponding retention time values without the extension of the retention space of the reference compounds. An empirical function was proposed to show the relationship among the second dimension retention time, the temperature of the second dimension column, and the carbon number of the n-alkanes. The proposed function is able to extend the second dimension retention time beyond the reference n-alkanes by increasing the carbon number. The extension of carbon numbers in reference n-alkanes up to two more carbon atoms introduces <10 retention index units (iu) of deviation. The effectiveness of using the proposed method was demonstrated by analyzing a mixture of compound standards in temperature programmed experiments using 6 different initial column temperatures. The standard deviation of the calculated retention index values of the compound standards fluctuated from 1 to 12 iu with a mean standard deviation of 5 iu. 相似文献
132.
Ketoprofen (KP) is a nonsteroidal anti-inflammatory drug, which during UV irradiation rapidly transforms into benzophenone derivatives. Such transformation products may occur after topical application of KP, which is then exposed to sunlight resulting in a photo-allergic reaction. These reactions are mediated by the benzophenone moiety independently of the amount of allergen. The same reactions will also occur during wastewater or drinking water treatment albeit their effect in the aqueous environment is yet to be ascertained. In addition, only a few such transformation products have been recognised. To enable the detection and structural elucidation of the widest range of KP transformation products, this study applies complementary chromatographic and mass spectrometric techniques including gas chromatography coupled to single quadrupole or ion trap mass spectrometry and liquid chromatography hyphenated with quadrupole-time-of-flight mass spectrometry. Based on structural information gained in tandem and multiple MS experiments, and on highly accurate molecular mass measurements, chemical structures of 22 transformation products are proposed and used to construct an overall breakdown pathway. Among the identified transformation products all but two compounds retained the benzophenone moiety--a result, which raises important issues concerning the possible toxic synergistic effects of KP and its transformation products. These findings trigger further research into water treatment technologies that would limit their entrance into environmental or drinking waters. 相似文献
133.
Zhang J Fang A Wang B Kim SH Bogdanov B Zhou Z McClain C Zhang X 《Journal of chromatography. A》2011,1218(37):6522-6530
A method was developed to employ National Institute of Standards and Technology (NIST) 2008 retention index database information for molecular retention matching via constructing a set of empirical distribution functions (DFs) of the absolute retention index deviation to its mean value. The effects of different experimental parameters on the molecules' retention indices were first assessed. The column class, the column type, and the data type have significant effects on the retention index values acquired on capillary columns. However, the normal alkane retention index (I(norm)) with the ramp condition is similar to the linear retention index (I(T)), while the I(norm) with the isothermal condition is similar to the Kováts retention index (I). As for the I(norm) with the complex condition, these data should be treated as an additional group, because the mean I(norm) value of the polar column is significantly different from the I(T). Based on this analysis, nine DFs were generated from the grouped retention index data. The DF information was further implemented into a software program called iMatch. The performance of iMatch was evaluated using experimental data of a mixture of standards and metabolite extract of rat plasma with spiked-in standards. About 19% of the molecules identified by ChromaTOF were filtered out by iMatch from the identification list of electron ionization (EI) mass spectral matching, while all of the spiked-in standards were preserved. The analysis results demonstrate that using the retention index values, via constructing a set of DFs, can improve the spectral matching-based identifications by reducing a significant portion of false-positives. 相似文献
134.
Pawluć P Szudkowska J Hreczycho G Marciniec B 《The Journal of organic chemistry》2011,76(15):6438-6441
A new, efficient protocol for the highly stereoselective one-pot synthesis of (E)-styryl ketones from styrenes based on sequential ruthenium-catalyzed silylative coupling-rhodium-catalyzed desilylative acylation reactions is reported. 相似文献
135.
Zou J Martin AD Zdyrko B Luzinov I Raston CL Iyer KS 《Chemical communications (Cambridge, England)》2011,47(18):5193-5195
p-Phosphonic acid calix[4]arenes render high stability to exfoliated graphenes in water. These calix[4]arenes modified graphenes can be used as highly effective substrates to nucleate ultra-small Pd nanoparticles, which in turn serve as galvanic reaction templates for the generation of high density 2D arrays of Pt nanoparticles. 相似文献
136.
Corneliu I. Oprea Fanica Cimpoesu Petre Panait Bogdan Frecuş Marilena Ferbinteanu Mihai A. Gîrţu 《Theoretical chemistry accounts》2011,129(6):847-857
We report the first band structure calculations of the quasi-one-dimensional [MnTPP][TCNE] compounds (TPP = meso-tetraphenylporphyrinato, TCNE = tetracyanoethylene), based on Density Functional Theory (DFT) methods, in order to interpret
the magnetic ordering in these prototypic systems. We compare and contrast the results of broken-symmetry DFT calculations
for extended systems, with periodic boundary conditions, and for finite systems, magnetic dimers modeling the actual molecular
magnets. By varying systematically the main angles, we are able to determine the geometry dependence of the exchange interaction.
Structure–properties correlations in these charge-transfer salts reveal the determinant role of the Mn-(N≡C)TCNE bond angle on the strength of the ferrimagnetic coupling between the S
1 = 2 spin located on the MnIII-porphyrin donor and the S
2 = 1/2 spin positioned on the cyanocarbon acceptor. When the Mn-(N≡C)TCNE angle is decreased, the intrachain magnetic coupling strengthens, correlated with the increase in the dz2 - p* d_{{z^{2} }} - \pi * orbital overlap. The exchange coupling constants resulting from DFT calculations of extended systems, with periodic boundary
conditions, were found to be consistent with those obtained for the dimers, but systematically smaller. The exchange constants
vary strongly with the functional used, hybrid functionals such as B3LYP leading to results that better correlate with the
experimental mean-field critical temperatures. The coupling constant varies significantly with the type of broken-symmetry
approach, depending on the overlap between magnetic orbitals, but weakly on the basis set once polarization effects are included.
The electronic structure calculations for the extended systems provide a density of states consistent with the energy spectrum
of the corresponding dimer, allowing for an intuitive explanation of the intrachain ferrimagnetic ordering. 相似文献
137.
Claudia Lar Gheorghe-Doru Roiban Romina Mariana Crăsneanu Ilişca Mihalca Elena Bogdan Anamaria Terec Ion Grosu 《Central European Journal of Chemistry》2011,9(2):218-223
The synthesis and photophysical properties of several 6,6″ symmetrically substituted 4′-aryl-2,2′:6′,2″-terpyridine derivatives
are reported herein. The UV-Vis spectra in acetonitrile as well as in dichloromethane show two intense bands in the UV areas
252–262 nm and 275–290 nm while the fluorescence emission spectra are only slightly influenced by chemical derivatization. 相似文献
138.
Liliana Mititelu-Tartau Maria Bogdan Daniela Angelica Pricop Beatrice Rozalina Buca Ana-Maria Pauna Lorena Anda Dijmarescu Ana-Maria Pelin Liliana Lacramioara Pavel Gratiela Eliza Popa 《Molecules (Basel, Switzerland)》2021,26(13)
This paper is focused on the in vivo release and biocompatibility evaluation in rats of some novel systems entrapping zinc chloride in lipid vesicles. The particles were prepared by zinc chloride immobilization inside lipid vesicles made using phosphatidylcholine, stabilized with 0.5% chitosan solution, and dialyzed for 10 h to achieve a neutral pH. The submicrometric systems were physico-chemically characterized. White Wistar rats, assigned into four groups of six animals each, were treated orally with a single dose, as follows: Group I (control): deionized water 0.3 mL/100 g body weight; Group II (Zn): 2 mg/kg body weight (kbw) zinc chloride; Group III (LV-Zn): 2 mg/kbw zinc chloride in vesicles; Group IV (LVC-Zn): 2 mg/kbw zinc chloride in vesicles stabilized with chitosan. Haematological, biochemical, and immune parameters were assessed after 24 h and 7 days, and then liver fragments were collected for histopathological examination. The use of zinc submicrometric particles—especially those stabilized with chitosan—showed a delayed zinc release in rats. No substantial changes to blood parameters, plasma biochemical tests, serum complement activity, or peripheral neutrophils phagocytic capacity were noted; moreover, the tested substances did not induce liver architectural disturbances. The obtained systems provided a delayed release of zinc, and showed good biocompatibility in rats. 相似文献
139.
Inhibitive properties of the antibacterial sulfa drug sulfathiazole—IUPAC name being 4-amino-N-(1,3-thiazol-2-yl) benzene sulfonamide—on the corrosion of carbon steel in 1.0 M HCl solution were investigated using weight loss measurements, electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). Sulfathiazole is a good adsorption inhibitor, and the inhibition efficiency increases with increasing concentration. Adsorption is spontaneous and is best described by Temkin isotherm. XPS analysis showed, at this stage, that the main product of corrosion is a nonstoichiometric Fe3+ oxide/oxyhydroxide consisting of a mixture of Fe2O3, α, and γ-FeO(OH) and/or Fe(OH)3, where α, γ-FeO(OH) is the main phase. 相似文献
140.
V. Tsurkan J. Groza D. Samusi V. Zestrea R. Szymczak M. Mücksch R. Tidecks 《Journal of Physics and Chemistry of Solids》2005,66(11):2040-2043
The influence of cation substitution on the magnetic properties of single and polycrystals of FeCr2S4 spinel has been studied. The tetrahedral A-site substitution of the Fe by Cu in Fe1−xCuxCr2S4 was found to increase significantly the value of temperature Tm of the spin-glass like magnetization anomaly, whereas the octahedral B-site substitution of the Cr by In decreases Tm. This effect is suggested to result from a structural transformation influenced by variation of internal (chemical) pressure due to lattice contraction (Cu) or expansion (In). The observed reduced values of the Curie temperature for Cu-substituted single crystals compared to that of the polycrystalline samples are attributed to presence of Cl ions in samples detected by electron-probe microanalysis. The observed reduced value of saturation magnetization in the polycrystals compared to the single crystals is ascribed to the effect of surface anisotropy. Based on the experimental data the superexchange is concluded to be the dominant exchange interaction for 0≤x≤0.5 in Fe1−xCuxCr2S4, whereas the indirect exchange through the charge carriers is considered of minor importance. 相似文献