Hybrid ligand-field theory/quantum chemical calculation of the fine structure and ZFS in lanthanide(III) complexes
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The heterotritopic ligand [bpy(DTTA)2]8- has two diethylenediamine-tetraacetate units for selective lanthanide(III) coordination and one bipyridine function for selective FeII coordination. In aqueous solution and in the presence of these metals, the ligan ...
Proton-observed carbon-edited (POCE) NMR spectroscopy is commonly used to measure 13C labeling with higher sensitivity compared to direct 13C NMR spectroscopy, at the expense of spectral resolution. For weakly coupled first-order spin systems, the multiple ...
Experimental uncertainties concerning the coordination mode of trivalent plutonium in concentrated LiCl have led us to theoretically evaluate the f-f transitions of a series of rare earth aquo and chloro complexes. The calculation of Pr(III), U(III), Np(II ...
We present a simple framework for determining the parameters for efficient adiabatic pulses in solids with very large shift anisotropies under very fast MAS. We introduce the notion of the effective adiabatic quality factor to describe the spin dynamics. W ...
Right angles: In solid-state magic-angle spinning (MAS) NMR spectra, the line widths of carbonyl carbon atoms in polycryst. cholesteryl acetate are as narrow as 0.039 ppm if the magic angle is adjusted very accurately, i.e., within +-0.004 Deg. The line br ...
We present an EPR study of two Gd(III) complexes in aqueous solution at multiple temperatures and EPR frequencies. These two complexes, [Gd(TPATCN)] and [Gd(DOTAM)(H2O)]3+, display remarkably sharp lines (i.e. slow transverse electron spin relaxation) in c ...
A series of ruthenium, osmium and rhodium complexes utilizing pta, (1,3,5-triaza-7-phosphatricyclo-[3.3.1.1]decane) and pta-Me+, its N-methyl derivative, have been synthesized. Their characterization by 1H and 31P NMR spectroscopy, ESI-MS and single crysta ...
We report on NMR evidence about a novel effect in La1-xCa xMnO3+δ systems with cation deficience. We show that in the low-Ca-doping regime, these systems exhibit a very strong hyperfine field at certain La nuclear sites, which is not present in the stoichi ...
Carbamoylphosphate has been shown to be the educt for the synthesis of the CN ligands of the NiFe metal centre of hydrogenases from Escherichia coli. In the absence of carbamoylphosphate, cells accumulate a complex of two hydrogenase maturation proteins, n ...
We have measured the resonant inelastic x-ray scattering (RIXS) spectra at the Cu L-3 edge in a variety of cuprates. Exploiting a considerably improved energy resolution (0.8 eV) we recorded significant dependencies on the sample composition and orientatio ...
