In: Comptes Rendus Chimie, 2005, vol. 8(9-10), p. 1421-1433
An overview of the theory and applications of a recently proposed ligand-field density functional theory (LFDFT) is given. We describe a procedure based on DFT allowing to deduce the parameters of this non-empirical LF approach consisting of the following steps: (i) an average of configuration (AOC) DFT calculation, with equal occupancies of the d-orbitals is carried out (ii) with...
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Thèse de doctorat : Université de Fribourg, 2002 ; No 1369.
The field of new optically active and reactive organometallic species is of tremendous interest. Within this area, (-)-(1S)-dicarbonyliodide[μ5-(2,8,8-tri-methylbicyclo[3.2.1]oct-3,6-diene)2-yl] iron (1), called 2-Me-BOD-Fe(CO)2I, emerges as a new stage in the development of chiral cyclopentadienyl-like complexes. Studying the reactivity of 1 has shown that both its non-contiguous μ5-system and...
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Thèse de doctorat : Université de Fribourg, 2000 ; no 1319.
Due to their peculiar reactivity, alkoxyl radicals have unique characteristic properties, which make them powerful tools in modern organic chemistry. Among their typical transformations, β-scission reactions have retained our interest because of their potential in converting stereoselectively bridged bicyclic systems into a variety of useful synthetic intermediates. In this work, we describe our...
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In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963
Metal–ligand bonding in transition metal halide molecules and complexes with different central ions, oxidations states, and coordination numbers: CrIII X₆³⁻, CrIVX₄, CrIIX₂ (X = F,Cl,Br,I), MIIICl₆³⁻(M = Mo,W), MIII (H₂O)₆³⁺(M = Cr,Co) and Re₂Cl₈²⁻ has...
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Thèse de doctorat : Université de Fribourg, 2003 ; no 1405.
During senescence, chlorophyll of higher plants is degraded into linear tetrapyrrolic catabolites. Their in vitro oxidation with chromic acid furnishes the constituting pyrrolic moieties as maleimides fragments. The substitution patterns of the isolated maleimides are related to the catabolites structures. All maleimides bear the characteristic methyl group of the former chlorophyll as well as a...
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In: Chemical Communications, 2005, vol. (33), p. 4155
Two diastereoisomers of tetranuclear cyclometallated iridium complexes, either having an inner core of HEXOL-type [Ir(IrCl₂)₃]⁶⁺ unit and a surface of six chiral, didentate, cyclometallated ligands, are stereoselectively synthesized from an enantiopure pinenopyridine derivative.
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In: The Journal of Chemical Physics, 2005, vol. 123, p. 044106
Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [V. Weber, A.M.N. Niklasson, and M. Challacombe, Phys. Rev. Lett. 92, 193002 (2004)] is extended to the computation of higher-order static response properties. Although generally applicable, perturbed projection is further developed here in the context of the self-consistent first and second...
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In: International Journal of Quantum Chemistry, 2005, vol. 104(5), p. 695
The compound, (R)-[²H₁, ²H₂, ²H₃]-neopentane, with its Td symmetric electron distribution, is the archetype of molecules that owe their chirality exclusively to an asymmetric distribution of the masses of their nuclei. It has nine rotamers, which fall into two classes, one where the interchange of hydrogen and deuterium nuclei leads to an identical rotamer, and...
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In: Applied Physics Letters, 2005, vol. 86, p. 012505
We describe the design of a magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly insulating ferromagnets are circumvented by incorporating the magnetism through ferrimagnetic behavior. We show that the ordered perovskite Bi₂FeCrO₆ will have a...
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Thèse de doctorat : Université de Fribourg, 2000 ; Nr, 1293.
Mittels Immunocytochemie untersuchten wir die Rolle der fünf Komponenten des Plasmamembran- Oxidoreduktase (PMO) Komplexes, GAPDH, Hsc70, Enolase γ, Aldolase C und Ulip, während des Oxidativen Stresses und in der Apoptose. Um die Rolle dieser fünf Proteine, welche von unserer Forschungsgruppe isoliert worden waren, zu erforschen, machten wir uns die Konfokal Laser Scanning Microscopie zu...
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