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Université de Fribourg

Electronic structure and photoluminescence properties of Eu(η9-C9H9)2

Ramanantoanina, Harry ; Merzoud, Lynda ; Muya, Jules Tshishimbi ; Chermette, Henry ; Daul, Claude

In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164

The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...

Consortium of Swiss Academic Libraries

Toll-like receptors in domestic animals

Jungi, Thomas ; Farhat, Katja ; Burgener, Iwan ; Werling, Dirk

In: Cell and Tissue Research, 2011, vol. 343, no. 1, p. 107-120

Université de Fribourg

A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

Ramanantoanina, Harry ; Daul, Claude

In: Physical Chemistry Chemical Physics, 2017, vol. 19, no. 31, p. 20919–20929

Methodological advents for the calculation of the multiplet energy levels arising from multiple-open-shell 2p53dn+1 electron configurations, with n = 0, 1, 2,… and 9, are presented. We use the Ligand-Field Density Functional Theory (LFDFT) program, which has been recently implemented in the Amsterdam Density Functional (ADF) program package. The methodology consists of calculating the...

Université de Fribourg

Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations

Ramanantoanina, Harry ; Daul, Claude

In: Journal of Molecular Modeling, 2017, vol. 23, no. 8, p. 243

The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the...

Université de Neuchâtel

Bent Tridentate Receptors in Calamitic Mesophases with Predetermined Photophysical Properties: New Luminescent Lanthanide-Containing Materials

Nozary, Homayoun ; Piguet, Claude ; Tissot, Paul ; Bernardinelli, Gérald ; Bünzli, Jean-Claude G. ; Deschenaux, Robert ; Guillon, Daniel

In: Journal of the American Chemical Society (JACS), 1998, vol. 120, no. 47, p. 12274–12288

A new synthetic strategy has been developed to introduce bent and rigid tridentate 2,6-bis(benzimidazol-2‘-yl)pyridine cores into rodlike ligands L11-17. The crystal structure of the nonmesogenic ligand L13 (C39H37N5O4, triclinic, P1̄, Z = 2) shows the expected trans−trans conformation of the tridentate...

Haute école de gestion de Genève

The future of the banking secrecy for Swiss taxpayers in the light of the evolution of the international financial standards

Peeters, Alix ; Matile, Laurent (Dir.)

Mémoire de bachelor : Haute école de gestion de Genève, 2016 ; TDIBM 12.

Swiss banking secrecy used to be a quirk of Swiss law that went largely untouched until recent times. Recently through high profile, year-long pressure by governments the world over, this secrecy, which had shielded account owners from declaring their financial assets and thus, taxable income, was partly dismantled. This oddity in Swiss law was always a hot button issue for many governments...

Université de Fribourg

Core electron excitations in U⁴⁺: modelling of the nd¹⁰5f² → nd⁹5f³ transitions with n = 3, 4 and 5 by ligand field tools and density functional theory

Ramanantoanina, Harry ; Kuri, Goutam ; Daul, Claude ; Bertsch, Johannes

In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 28, p. 19020–19031

Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO₂, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U⁴⁺ to the valence 5f. The model describes the procedure to resolve...

Université de Fribourg

Supramolecular agent–simulant correlations for the luminescence based detection of V-series chemical warfare agents with trivalent lanthanide complexes

Dennison, Genevieve H. ; Bochet, Christian G. ; Curty, Christophe ; Ducry, Julien ; Nielsen, David J. ; Sambrook, Mark R. ; Zaugg, Andreas ; Johnston, Martin R.

In: European Journal of Inorganic Chemistry, 2016, p. -

Solution spectroscopic investigations into the interactions of eight potential bidentate V-series organophosphorus chemical warfare agent (OP CWA) simulants with [Eu(phen)₂(NO₃)₃]·2H₂O demonstrated that the chemical and structural composition of the secondary binding site within the simulant was of paramount importance. Only simulants containing both phosphoryl/phosphonyl and...

Université de Fribourg

Construction of polynuclear lanthanide (Ln = DyIII, TbIII, and NdIII) cage complexes using pyridine–pyrazole-based ligands: versatile molecular topologies and SMM behavior

Bala, Sukhen ; Bishwas, Mousumi Sen ; Pramanik, Bhaskar ; Khanra, Sumit ; Fromm, Katharina M. ; Poddar, Pankaj ; Mondal, Raju

In: Inorganic Chemistry, 2015, vol. 54, no. 17, p. 8197–8206

Employment of two different pyridyl–pyrazolyl-based ligands afforded three octanuclear lanthanide(III) (Ln = Dy, Tb) cage compounds and one hexanuclear neodymium(III) coordination cage, exhibiting versatile molecular architectures including a butterfly core. Relatively less common semirigid pyridyl–pyrazolyl-based asymmetric ligand systems show an interesting trend of forming polynuclear...