Search results for "XANES"
showing 10 items of 247 documents
Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.
2012
We compare the energetic and structural properties of fully optimized α-helical and antiparallel β-sheet polyalanines and the energetic differences between axial and equatorial conformations of three cyclohexane derivatives (methyl, fluoro, and chloro) as calculated using several functionals designed to treat dispersion (B97-D, ωB97x-D, M06, M06L, and M06-2X) with other traditional functionals not specifically parametrized to treat dispersion (B3LYP, X3LYP, and PBE1PBE) and with experimental results. Those functionals developed to treat dispersion significantly overestimate interaction enthalpies of folding for the α-helix and predict unreasonable structures that contain Ramachandran φ and …
Novel σ1 antagonists designed for tumor therapy: Structure – activity relationships of aminoethyl substituted cyclohexanes
2021
Abstract Depending on the substitution pattern and stereochemistry, 1,3-dioxanes 1 with an aminoethyl moiety in 4-position represent potent σ1 receptor antagonists. In order to increase the stability, a cyclohexane ring first replaced the acetalic 1, 3-dioxane ring of 1. A large set of aminoethyl substituted cyclohexane derivatives was prepared in a six-step synthesis. All enantiomers and diastereomers were separated by chiral HPLC at the stage of the primary alcohol 7, and their absolute configuration was determined by CD spectroscopy. Neither the relative nor the absolute configuration had a large impact on the σ1 affinity. The highest σ1 affinity was found for cis-configured benzylamines…
Fast redox-triggered shuttling motions in a copper rotaxane based on a phenanthroline–terpyridine conjugate
2014
Fast shuttling motions in solution have been observed by cyclic voltammetry in a Cu(I/II)-based [2] rotaxane. In the reported system, the different coordination preferences of both copper oxidation states are exploited to promote the electrochemically-triggered gliding of the ring from a tetra to a pentacoordinated site and vice versa. The thread of this rotaxane consists of a tridentate 2,2':6',2''-terpyridine chelating unit directly bonded through its 5-position to the 3-position of the bidentate 1,10-phenanthroline unit. This distribution reduces to a minimum the distance between the two coordination sites and lessens the congestion around the tetrahedral environment. These two factors h…
Rapid evaluation of ammonium in different rain events minimizing needed volume by a cost-effective and sustainable PDMS supported solid sensor.
2020
Abstract The presence of ammonium ion in rainwater is due to atmospheric processes which involve its scavenging from gas phase and particulate matter. The fractionated samplings of rainwater can provide information about these processes and their potential sources. However, only a low sample volume may be available, which constrained the analysis in general and more particularly in situ mode. For minimizing this limitation, this work proposes a polydimethylsiloxane (PDMS)-salicylate sensor that produces a color change. The embedding of solid reagents into PDMS was optimized. Good analytical characteristics (analysis time of 10 min, sample volume of 500 μL, limit of detection 0.03 μgmL−1) we…
Application of ACC method to synchronous luminiscence: determination of alpha-tocopherol and alpha-tocopheryl acetate in beverages.
2001
A new method based on the Q parameter, that permits the determination of the C(compound A)/C(compound B) ratio without preparing calibration graphs of the two compounds, is proposed. This method has been applied to signals obtained by synchronous luminiscence. Simultaneous determination of alpha-tocopherol and alpha-tocopheryl acetate in beverages using synchronous fluorescence has been carried out. To isolate the compounds from samples, liquid extraction with n-hexane as the organic phase was employed. The presence of interferences was tested using the apparent content curves (ACC) method and the C(alpha-tocopherol)/C(alpha-tocopheryl acetate) ratio was calculated using the Q parameter. Th…
Crossing the boundary between face-centred cubic and hexagonal close packed: the structure of nanosized cobalt is unraveled by a model accounting for…
2014
The properties of nanostructured cobalt in the fields of magnetic, catalytic and biomaterials depend critically on Co close packing. This paper reports a structural analysis of nanosized cobalt based on the whole X-ray diffraction (XRD) pattern simulation allowed by the Debye equation. The underlying structural model involves statistical sequences of cobalt layers and produces simulated XRD powder patterns bearing the concurrent signatures of hexagonal and cubic close packing (h.c.p. and f.c.c.). Shape, size distribution and distance distribution between pairs of atoms are also modelled. The simulation algorithm allows straightforward fitting to experimental data and hence the quantitative …
Widening the applicability of AnMBR for urban wastewater treatment through PDMS membranes for dissolved methane capture: Effect of temperature and hy…
2021
[EN] AnMBR technology is a promising alternative to achieve future energy-efficiency and environmental-friendly urban wastewater (UWW) treatment. However, the large amount of dissolved methane lost in the effluent represents a potential high environmental impact that hinder the feasibility of this technology for full-scale applications. The use of degassing membranes (DM) to capture the dissolved methane from AnMBR effluents can be considered as an interesting alternative to solve this problem although further research is required to assess the suitability of this emerging technology. The aim of this study was to assess the effect of operating temperature and hydrodynamics on the capture of…
Triplet stabilization for enhanced drug photorelease from sunscreen-based photocages
2021
[EN] Recently, sunscreen-based drug photocages have been introduced to provide UV protection to photoactive drugs, thus increasing their photosafety. Here, combined experimental and theoretical studies performed on a photocage based on the commercial UVA filter avobenzone (AB) and on the photosensitizing non-steroidal anti-inflammatory drug ketoprofen (KP) are presented unveiling the photophysical processes responsible for the light-triggered release. Particular attention is paid to solvent stabilization of the drug and UV filter excited states, respectively, which leads to a switching between the triplet excited state energies of the AB and KP units. Most notably, we show that the stabiliz…
Development and optimization of gas chromatography coupled to high resolution mass spectrometry based method for the sensitive determination of Dechl…
2017
An analytical method has been developed for the trace determination of 10 dechlorane-related compounds (DRCs) in food products by gas chromatography - high resolution mass spectrometry (GC-HRMS). The highest sensitivity of this instrumental analysis method was achieved by selection of the GC column type, optimization of the heated zones within the instrument, and adjusting the electron impact energy. The efficiency of solid phase extraction as clean-up procedure was also optimized. Two different types of cartridges - neutral silica gel and Florisil®, as well as seven organic solvents or their mixtures - n-hexane, cyclohexane, acetone, toluene, n-hexane/ethyl acetate, n-hexane/acetone, and n…
Mineral Deposit Formation in Gas Engines During Combustion of Biogas from Landfills and Municipal WWTP
2020
Abstract The biogas produced in municipal wastewater-treatment plants (WWTP) should be cleaned before it can be used as a fuel in internal combustion engines. Efficient running of such engines is possible only subject to using high quality biogas and lubricating oil. Otherwise, biogas impurities in course of complex chemical reactions may form deposits on various engine parts as well as seriously contaminate the lubricating oil. In this paper, mineral deposits containing high concentration of bismuth, silicon, sulphur, calcium and zinc are studied. Silicon deposits demonstrating strong friction properties are formed during combustion of volatile silica compounds. As these deposits build up,…