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Université de Fribourg

Formation and Reactivity of [(tacn)-N-CO-Re(III)Br(CO)(2)](+) in Water : a Theoretical and Experimental Study

Zobi, Fabio ; Blacque, Olivier ; Steyl, Gideon ; Spingler, Bernhard ; Alberto, Roger

In: Inorganic Chemistry, 2009, vol. 48, no. 11, p. 4963-4970

The chemistry of [(tacn)-N-CO-Re(III)(CO)(2)Br]X (X = Cl or Br), obtained in good yield from the reaction of fac-[(tacn)Re(I)(CO)(3)]Br (1, tacn = 1,4,7- triazacyclononane) with X(2) in water, is described. The [(tacn)-N-CO-Re(III)(CO) (2)Br]X complex (2 with X = Br(-); 2a with X = BrCl(2)(-)), which we have previously communicated, is characterized by an unusual three-membered ring acyl amide...

Université de Fribourg

Ligand electronic parameters as a measure of the polarization of the C≡O bond in [M(CO)(x)L(y)]n complexes and of the relative stabilization of [M(CO)(x)L(y)](n/n+1) species

Zobi, Fabio

In: Inorganic Chemistry, 2010, vol. 49, no. 22, p. 10370-10377

The electronic description of octahedral (fac-[M(CO)(3)L(3)](n), with M = Re, Ru, and Mn, and [Cr(CO)(5)L](n)), square-planar (cis-[Pt(CO)(2)L(2)](n)), and tetrahedral ([Ni(CO)(3)L](n)) carbonyl complexes (where L = monodentate ligand) was obtained via density functional theory and natural population analyses in order to understand what effects are probed in these species by vibrational...

Université de Fribourg

High-harmonic generation in spin-orbit coupled systems

Lysne, Markus ; Murakami, Yuta ; Schüler, Michael ; Werner, Philipp

In: Physical Review B, 2020, vol. 102, no. 8, p. 081121

We study high-harmonic generation in two-dimensional electron systems with Rashba and Dresselhaus spin-orbit coupling and derive harmonic generation selection rules with the help of group theory. Based on the band structures of these minimal models and explicit simulations we reveal how the spin-orbit parameters control the cutoff energy in the high-harmonic spectrum. We also show that the...

Université de Fribourg

Entropy and specific heat of the infinite-dimensional three-orbital Hubbard model

Yue, Changming ; Werner, Philipp

In: Physical Review B, 2020, vol. 102, no. 8, p. 085102

The Hund's coupling in multiorbital Hubbard systems induces spin freezing and associated Hund metal behavior. Using dynamical mean-field theory, we explore the effect of local moment formation, spin, and charge excitations on the entropy and specific heat of the three-orbital model. For fillings 2≲n<3 and low temperature, we demonstrate a substantial enhancement of the entropy in the...

Université de Fribourg

Adsorption-induced kondo effect in metal-free phthalocyanine on Ag(111)

Granet, J. ; Sicot, M. ; Gerber, I. C. ; Kremer, Geoffroy ; Pierron, T. ; Kierren, B. ; Moreau, L. ; Fagot-Revurat, Y. ; Lamare, S. ; Chérioux, F. ; Malterre, D.

In: The Journal of Physical Chemistry C, 2020, vol. 124, no. 19, p. 10441–10452

We report on the formation of a two-dimensional supramolecular Kondo lattice made of organic molecules comprising only C, N, and H atoms, namely metal-free phthalocyanines 2HPc (C32H18N8), adsorbed on a Ag(111) surface. Low-temperature scanning tunneling microscopy/spectroscopy (LT-STM/STS), ultraviolet photoemission spectroscopy (UPS), and density functional theory (DFT) are used to...

Université de Fribourg

Indirect solvent assisted tautomerism in 4-substituted phthalimide 2-hydroxy-Schiff bases

Yordanov, Dancho ; Deneva, Vera ; Georgiev, Anton ; Crochet, Aurélien ; Fromm, Katharina M. ; Antonova, Liudmil

In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, vol. 237, p. 118416

The paper presents the synthesis and characterization of two 4-substituted phthalimide 2-hydroxy-Schiff bases containing salicylic (4) and 2-hydroxy-1-naphthyl (5) moieties. The structural differences of 2-hydroxyaryl substituents, resulting in different enol/keto tautomeric behaviour, depending on the solvent environment were studied by absorption UV–Vis spectroscopy. Compound 5 is...

Université de Fribourg

Tautomerism and self-association in the solution of new pinene-bipyridine and pinene-phenanthroline derivatives

Solea, Atena B. ; Cornu, Ivan ; Deneva, Vera ; Crochet, Aurélien ; Fromm, Katharina M. ; Antonov, Liudmil ; Allemann, Christophe ; Mamula, Olimpia

In: Molecules, 2020, vol. 25, no. 2, p. 298

Two novel pinene-type ligands have been synthesized and their tautomeric and self- associating behavior studied in solution and in the solid state. The first ligand, an acetylated derivative of 5,6-pinene-bipyridine, displays keto-enol tautomerism in solution. This tautomeric equilibrium was studied by NMR and UV-Vis spectroscopy in various solvents, and the results were compared with the ones...

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...

Université de Fribourg

Integrated bio- and cyclostratigraphy of Middle Triassic (Anisian) ramp deposits, NW Bulgaria

Ajdanlijsky, George ; Strasser, André ; Götz, Annette E.

In: Geologica Carpathica, 2019, vol. 70, no. 4, p. 325–354

A cyclostratigraphic interpretation of peritidal to shallow-marine ramp deposits of the early Middle Triassic (Anisian) Opletnya Member exposed in outcrops along the Iskar River gorge, NW Bulgaria, is presented. Based on facies trends and bounding surfaces, depositional sequences of several orders can be identified. New biostratigraphic data provide a time frame of the studied succession with...