Résumé Une formulation alternative de la théorie de la fonctionnelle de la densité (DFT) au-delà de l'approximation usuelle de Born—Oppenheimer (qui n'est plus valide, par exemple, lorsque l'on simule des processus photochimiques) est proposée dans ce travail. Dans cette approche, les densités…
Résumé Une description en principe exacte des excitations électroniques “double” (promotion de deux électrons des orbitales occupées dans l'état fondamental vers des orbitales de plus hautes énergies) en théorie de la fonctionnelle de la densité (DFT) est proposée. Ces dernières sont absentes des…
Abstract CPPs, or Cell-Penetrating Peptides, offer invaluable utility in disease treatment due to their ability to transport various therapeutic molecules across cellular membranes. Their unique characteristics, such as biocompatibility and low immunogenicity, make them ideal candidates for…
Abstract Metal ion-catalysed overproduction of reactive oxygen species (ROS) are believed to contribute significantly to oxidative stress and be involved in several biological processes, from immune defence to development of diseases. Among the essential metal ions, copper is one of the most…
Graphical Abstract The diradical formed by functionalizing the yttrium(III)-phthalocyaninato radical with a nitroxide radical, is characterized by an engineered g-tensor asymmetry and a weak exchange coupling. Interestingly, its behavior is reminiscent of a spin qutrit, exhibiting two EPR…
Abstract This study addresses the chemoselectivity of the catalyzed reduction of a series of variously substituted γ-lactams by Et3SiH mediated by a pentamethylcyclopentadienyl iridacyclic acetonitrilo salt derived from benzo[h]quinoline. Introduction of an unsaturation within the 5-membered ring…
Abstract Flavins and their alloxazine isomers are key chemical scaffolds for bioinspired electron transfer strategies. Their properties can be fine-tuned by functional groups, which must be introduced at an early stage of the synthesis as their aromatic ring is inert towards post-functionalization.…
Tweet The IFM team provides the first structural interpretation of the allosteric modulation at the α7 nicotinic acetylcholine receptor in collaboration with world-renowned structural biologists and electro physiologists from the University of California San Diego (USA) and the Mayo Clinic College…
Abstract In this work diamino-porphyrin derivatives, in their free base or cobalt complex forms, have been used to construct SMJs. Porphyrin oligomers were covalently bonded to a bottom electrode by diazonium cation electroreduction and a STM tip was used to complete the junction. Conductance…
Abstract Cu-thiosemicarbazones have been intensively investigated for their application in cancer therapy or as antimicrobials. Copper(II)-di-2-pyridylketone-4,4-dimethyl-thiosemicarbazone (CuII-Dp44mT) showed anticancer activity in the submicromolar concentration range in cell culture. The…
Abstract Molecular triangles with competing Heisenberg interactions and significant Dzyaloshinskii–Moriya interactions (DMI) exhibit high environmental sensitivity, making them potential candidates for active elements for quantum sensing. Additionally, these triangles exhibit magnetoelectric…
Abstract The design of enantiomerically pure circularly polarized luminescent (CPL) emitters would enormously benefit from the accurate and in-depth interpretation of the chiroptical properties by means of jointly (chiroptical) photophysical measurements and state-of-the-art theoretical…
Graphical Abstract A metal-free porphyrin (TDPP) with a diphenylamino-Phenyl group is proposed as an electrode for aluminum-based batteries. The electrochemical performance is explored thoroughly. The extended porphyrin conjugated structure by the diphenylamino-phenyl groups shows a reversible…
Abstract We developed a chemoselective metal-free access for the 1,2- and 2,3-semireduction of CF3-N-allenamides. The enamide functionality of CF3-substituted N-allenamides could be efficiently reduced by Et3SiH/BF3·OEt2 in total regioselectivity and good stereoselectivity, whereas DBU promoted the…
Graphical Abstract Two for the price of one! Depending on the experimental conditions, two dramatically different diphosphanes can be obtained from diphenyl(2-phosphanylphenyl)phosphane and an α-cyclodextrin-derived dimesylate. The metal confining properties of the cavity-shaped ligands have been…
Abstract The direct CO2 conversion to liquid fuels by catalytic hydrogenation (CO2-based Fischer-Tropsch synthesis, FTS), is a sustainable approach to reduce CO2 emissions. This challenging reaction proceeds through tandem catalysis involving reverse water gas shift reaction to produce CO and…
Abstract Telluronium salts [Ar2MeTe]X were synthesized and their Lewis acidic properties towards a number of Lewis bases were addressed in solution by physical and theoretical means. The structural X-ray diffraction analysis of 21 different salts revealed the electrophilicity of the Te centers in…
Abstract Eugenol and isoeugenol are well acknowledged to possess antioxidant and thus cytoprotective activities. Yet both compounds are also important skin sensitizers, compelling the cosmetics and fragrance industries to notify their presence in manufactured products. While they are structurally…
Abstract We herein report the first use of thiosquaramides as polymerization catalysts, which are shown to be effective for the controlled ROP of lactide in the presence of an alcohol source and NEt3. Comparison of their catalytic performances with the less acidic squaramides are also discussed.…
Considering the article “One Fell Sweep: Modeling Exchange, Hyperfine and Dipolar Interactions from EPR Spectra of Copper(II) Spin Triangles” published by Athanassios K. Boudalis (POMAM team) in Magnetochemistry last month (Open Acces). The Institute of Chemistry of Strasbourg (UMR 7177), is…
