Search results for " Circular Dichroism"
showing 10 items of 134 documents
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Magnetization reversal of the domain structure in the anti-perovskite nitride Co3FeN investigated by high-resolution X-ray microscopy
2016
We performed X-ray magnetic circular dichroism (XMCD) photoemission electron microscopy imaging to reveal the magnetic domain structure of anti-perovskite nitride Co3FeN exhibiting a negative spin polarization. In square and disc patterns, we systematically and quantitatively determined the statistics of the stable states as a function of geometry. By direct imaging during the application of a magnetic field, we revealed the magnetic reversal process in a spatially resolved manner. We compared the hysteresis on the continuous area and the square patterns from the magnetic field-dependent XMCD ratio, which can be explained as resulting from the effect of the shape anisotropy, present in nano…
Specific and highly efficient condensation of GC and IC DNA by polyaza pyridinophane derivatives
2018
Abstract Two bis-polyaza pyridinophane derivatives and their monomeric reference compounds revealed strong interactions with ds-DNA and RNA. The bis-derivatives show a specific condensation of GC- and IC-DNA, which is almost two orders of magnitude more efficient than the well-known condensation agent spermine. The type of condensed DNA was identified as ψ-DNA, characterized by the exceptionally strong CD signals. At variance to the almost silent AT(U) polynucleotides, these strong CD signals allow the determination of GC-condensates at nanomolar nucleobase concentrations. Detailed thermodynamic characterisation by ITC reveals significant differences between the DNA binding of the bis-deriv…
Magnetic dichroism in angle-resolved hard x-ray photoemission from buried layers
2011
This work reports the measurement of magnetic dichroism in angular-resolved photoemission from in-plane magnetized buried thin films. The high bulk sensitivity of hard x-ray photoelectron spectroscopy (HAXPES) in combination with circularly polarized radiation enables the investigation of the magnetic properties of buried layers. HAXPES experiments with an excitation energy of 8 keV were performed on exchange-biased magnetic layers covered by thin oxide films. Two types of structures were investigated with the IrMn exchange-biasing layer either above or below the ferromagnetic layer: one with a CoFe layer on top and another with a Co${}_{2}$FeAl layer buried beneath the IrMn layer. A pronou…
Magnetic properties of Co2Mn1−xFexSi Heusler alloys
2006
Co2Mn1−xFexSi Heusler alloys with Fe concentration x = 0–0.4 as prepared by arc melting show a L21 long range order for all Fe concentrations. Magnetic properties of Co2Mn1−xFexSi Heusler alloys were investigated by magnetometry and circular magnetic dichroism. The magnetization of the Fe doped Heusler alloys is in agreement with the Slater–Pauling values expected for half-metallic ferromagnets. Element specific magnetic moments as determined by x-ray absorption using the total electron yield method are in disagreement with theoretical predictions for x = 0 but approach the predicted values as the Fe concentration increases. Surprisingly small Fe concentration increases the magnetic moments…
Pressure-induced magnetic switching and linkage isomerism in K0.4Fe4[Cr(CN)6]2.8 x 16 H2O: X-ray absorption and magnetic circular dichroism studies.
2008
The effect of applied pressure on the magnetic properties of the Prussian blue analogue K0.4Fe4[Cr(CN)6]2.8 x 16 H2O (1) has been analyzed by dc and ac magnetic susceptibility measurements. Under ambient conditions, 1 orders ferromagnetically at a critical temperature (T(C)) of 18.5 K. Under application of pressure in the 0-1200 MPa range, the magnetization of the material decreases and its critical temperature shifts to lower temperatures, reaching T(C) = 7.5 K at 1200 MPa. Pressure-dependent Raman and Mossbauer spectroscopy measurements show that this striking behavior is due to the isomerization of some Cr(III)-C[triple bond]N-Fe(II) linkages to the Cr(III)-N[triple bond]C-Fe(II) form. A…
Enhanced orbital magnetic moments in the Heusler compounds ,,
2004
Abstract Using the magnetic circular dichroism in X-ray absorption at the L2,3-edges of the 3d-transition metals, we determined the element specific ratio between orbital and spin magnetic moment of the Heusler compounds Co 2 CrAl , Co 2 Cr 0.6 Fe 0.4 Al and Co2FeAl. The orbital magnetic moment per spin is large (0.1–0.2) compared to bulk values of Fe and Co metals.
Synthesis and Isolation of Enantiomerically Enriched Cyclopenta[b]benzofurans Based on Products from Anodic Oxidation of 2,4-Dimethylphenol
2015
The anodic treatment of 2,4-dimethylphenol offers a powerful and direct method for the construction of a dehydrotetramer with four contiguous stereocentres on a multigram scale. The installation of propellanes on this scaffold using enantiomerically pure carbonyl compounds leads to a mixture of diastereomers. This mixture is easily separable using standard chromatography and gives rise to optically pure cyclopenta[b]benzofurans which are important scaffolds in a variety of natural products. The synthesis is easy to perform and allows a reliable access to chiral compounds with very high enantiomeric excess. It was possible to determine the absolute configuration of these compounds by compari…
Vibrational Circular Dichroism of Thiolate-Protected Au25 Clusters: Accurate Prediction of Spectra and Chirality Transfer within the Mixed Ligand She…
2019
We have prepared Au25(PET)18-2x((R)-FBI-NAS)x(PET = 2-phenylethylthiol, (R)-FBINAS = (R)-5,5',6,6',7,7',8,8'-octafluoro-[1,1'-binaphthalene]-2,2'-dithiol) mixed ligand shell clusters via ligand exchange. Two fractions with different composition of the ligand shell were separated using size-exclusion chromatography and studied by infrared (IR) spectroscopy and vibrational circular dichroism (VCD). Both IR and VCD spectra are dominated by FBINAS vibrations although PET is more abundant on the cluster. Calculated VCD spectra on a model cluster Au25(SH)16(FBINAS)1 depend on the charge state of the cluster, and the anion is in excellent agreement with the experimental spectra of the Au25(PET)18-…
Electron paramagnetic resonance and magnetic circular dichroism of Gd3+ ions in oxyfluoride glass–ceramics containing CaF2 nanocrystals
2015
Abstract Magnetic resonance investigations of the Gd3 + centre structure in the oxyfluoride glass and glass–ceramics (GCs) have been carried out. The electron paramagnetic resonance (EPR) measurements showed the presence of low symmetry Gd3 + centres in the glass sample. The cubic Gd3 + centre appeared in the glass–ceramics after heat treatment of the samples at temperatures above 650 °C. The magnetic circular dichroism (MCD) measurements of both glass and glass–ceramics showed wide absorption band around 310 nm. In the GC samples MCD–EPR of the cubic Gd3 + centre has been detected.