Vous êtes ici : Accueil   >   Actualités de l'institut   >   Publications récentes

Publications récentes

nov. 21 2019

Phys. Rev. B [LCQ]

Abstract : A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation Green's-function embedding theory (SOGET), this extension of density-functional theory for model Hamiltonians shares many features with dynamical mean-field theory but is formally exact (in any dimension). In SOGET, the impurity-interacting correlation...[En savoir plus]

nov. 14 2019

Dalton Trans. [SOCAT]

Abstract: A series of new Pd–PEPPSI complexes containing imidazolylidene ligands with a mixed 9-alkyl-9- fluorenyl/aryl N,N’-substitution pattern have been synthesised. Single crystal X-ray diffraction studies were carried out for four complexes, which revealed that the N-heterocyclic carbene ligands display a semi- open, unsymmetrical space occupancy about the metal. Despite their particular...[En savoir plus]

nov. 13 2019

Chem. Comm. [CLAC]

Abstract: The association of hydrophobic cavities with porphyrin derivatives has been used to mimic hemoprotein structures. The most employed cavity in this field is the β-cyclodextrin (β-CD) and scaffolds combining β-CDs and porphyrins are expected to inspire the combination of porphyrins and cucurbiturils in a near future. Aside from providing water solubility to various porphyrinic...[En savoir plus]

nov. 8 2019

EurJOC [SOCAT]

Abstract: Three new cis‐diquinoxaline spanned cavitands were successfully synthesized. These cis‐diphosphinated derivatives were applied in homogeneous gold‐catalyzed dimerization and hydration of alkynes as well as rhodium‐catalyzed styrene hydroformylation. The results were ranked with those obtained with their trans‐diphosphinated isomeric analogues. The structure‐activity relationship...[En savoir plus]

nov. 8 2019

EurJIC [SOCAT]

Abstract: A unique, covalently constructed capsular catalyst obtained by reaction of [Ni(η5‐C5H5)(1,5‐cyclooctadiene)] BF4 with the double‐calixarene‐derived diphosphine 1,3‐bis(5‐diphenylphosphino‐25,26,27,28‐tetrapropoxycalix[4]aren‐17‐yl)benzene (1) has been shown to polymerise butadiene at a rate considerably superior to that of previously known catalysts. The reported results indicate that...[En savoir plus]

nov. 4 2019

ChemRxiv [OMECA]

Abstract: Metalloenzymes use earth-­abundant non-­noble metals to perform high‐fidelity transformations in the biological world. To ensure chemical efficiency, metalloenzymes have acquired evolutionary reactivity­‐enhancing tools. Among these, the entatic state model states that a strong steric entatic state, strongly improving the reactivity. However, while the original definition refers both...[En savoir plus]

nov. 4 2019

ChemCatChem [OMECA]

Abstract: Metalloenzymes are nature's own catalysts and offer as such endless inspirational source for the chemists seeking selectivity in transformations. Metalloenzymes involved in oxidoreduction processes have specific subunits dedicated to electron and proton transfer, and these so‐called redox cofactors perform highly orchestrated redox events. This minireview offers a perspective on the...[En savoir plus]