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 review illustrates recent developments where the donor groups in the side-arms associated with the...[En savoir plus]
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 donors. Abstract: The pincer complexes [NiIIBr(CNC)]Br (4), [CrIIIBr3(CNC)] (5 a) and...[En savoir plus]
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 électroniques et nucléaires sont déterminées, en principe exactement, à partir d’une molécule fictive...[En savoir plus]
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 spectres de DFT dépendante du temps (TDDFT) standard du fait de l’approximation adiabatique...[En savoir plus]
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 delivering drugs, genes, or imaging agents directly into cells. This targeted delivery enhances treatment...[En savoir plus]
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 efficient catalysts in ROS production in the presence of O2 and a physiological reducing agent such as...[En savoir plus]
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 transitions characterized by different Rabi frequencies and whose amplitudes can be selectively enhanced by...[En savoir plus]