Abstract This work merges two different types of many-electron ensembles, namely, the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally excited states, and the more recent ð‘-centered ensembles of neutral and charged ground states. On that basis, an in-principle exact and general,…
Summary Rigid terdentate ‘pincer' ligands containing a bridgehead N-heterocyclic carbene (NHC) donor attract considerable interest as spectators in transition metal complexes with broad scope and potential applications in the fields of catalysis, medicinal chemistry and material science. This…
Summary Pyridine Ring-Expanded dicarbene Pincer ligands were synthesized and some representative complexes with Ni and Cr show distinct geometrical and electronic characteristics from analogues with 5-membered ring heterocycles, opening new possibilities for pincer ligands featuring carbene…
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…
